benzene-1,2-diamine;2-bromo-3-(3-methoxy-2-pyridinyl)pyridine;1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;18-bromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(2-chloro-3-pyridinyl)boronic acid;iodobenzene;18-methyl-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(2-nitrophenyl)-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;12-phenyl-1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

C167H109BBr4ClIN34O8 — CID 159760730

IUPACbenzene-1,2-diamine;2-bromo-3-(3-methoxy-2-pyridinyl)pyridine;1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;18-bromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(2-chloro-3-pyridinyl)boronic acid;iodobenzene;18-methyl-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(2-nitrophenyl)-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;12-phenyl-1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
SMILESBrc1ccc2c(c1)nc1c3cccnc3c3cccnc3n21.COc1cccnc1-c1cccnc1Br.Cc1ccc2c(c1)nc1c3cccnc3c3cccnc3n21.Ic1ccccc1.Nc1ccccc1N.O=Cc1cccnc1Br.O=[N+]([O-])c1ccccc1-c1ccc2c(c1)nc1c3cccnc3c3cccnc3n21.O=[N+]([O-])c1ccccc1Br.OB(O)c1cccnc1Cl.c1ccc(-n2c3ccccc3c3ccc4c(nc5c6cccnc6c6cccnc6n45)c32)cc1.c1ccc2c(c1)[nH]c1c2ccc2c1nc1c3cccnc3c3cccnc3n21.c1ccc2c(c1)nc1c3cccnc3c3cccnc3n21
InChIInChI=1S/C29H17N5.C23H13N5O2.C23H13N5.C18H12N4.C17H9BrN4.C17H10N4.C11H9BrN2O.C6H4BrNO2.C6H4BrNO.C6H5I.C6H8N2.C5H5BClNO2/c1-2-8-18(9-3-1)33-23-13-5-4-10-19(23)20-14-15-24-26(27(20)33)32-29-22-12-6-16-30-25(22)21-11-7-17-31-28(21)34(24)29;29-28(30)19-8-2-1-5-15(19)14-9-10-20-18(13-14)26-23-17-7-3-11-24-21(17)16-6-4-12-25-22(16)27(20)23;1-2-8-17-13(5-1)14-9-10-18-21(20(14)26-17)27-23-16-7-3-11-24-19(16)15-6-4-12-25-22(15)28(18)23;1-11-6-7-15-14(10-11)21-18-13-5-2-8-19-16(13)12-4-3-9-20-17(12)22(15)18;18-10-5-6-14-13(9-10)21-17-12-4-1-7-19-15(12)11-3-2-8-20-16(11)22(14)17;1-2-8-14-13(7-1)20-17-12-6-3-9-18-15(12)11-5-4-10-19-16(11)21(14)17;1-15-9-5-3-6-13-10(9)8-4-2-7-14-11(8)12;7-5-3-1-2-4-6(5)8(9)10;7-6-5(4-9)2-1-3-8-6;7-6-4-2-1-3-5-6;7-5-3-1-2-4-6(5)8;7-5-4(6(9)10)2-1-3-8-5/h1-17H;1-13H;1-12,26H;2-10H,1H3;1-9H;1-10H;2-7H,1H3;1-4H;1-4H;1-5H;1-4H,7-8H2;1-3,9-10H
InChIKeyNEVPEVYIHCXZJG-UHFFFAOYSA-N
MW3212.72 g/mol
LogP38.37
Rot. Bonds8

About benzene-1,2-diamine;2-bromo-3-(3-methoxy-2-pyridinyl)pyridine;1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;18-bromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(2-chloro-3-pyridinyl)boronic acid;iodobenzene;18-methyl-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(2-nitrophenyl)-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;12-phenyl-1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

benzene-1,2-diamine;2-bromo-3-(3-methoxy-2-pyridinyl)pyridine;1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;18-bromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(2-chloro-3-pyridinyl)boronic acid;iodobenzene;18-methyl-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(2-nitrophenyl)-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;12-phenyl-1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (PubChem CID 159760730) has the molecular formula C167H109BBr4ClIN34O8 and a molecular weight of 3212.72 g/mol. Its IUPAC name is benzene-1,2-diamine;2-bromo-3-(3-methoxy-2-pyridinyl)pyridine;1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;18-bromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(2-chloro-3-pyridinyl)boronic acid;iodobenzene;18-methyl-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(2-nitrophenyl)-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;12-phenyl-1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

Molecular Properties

Compound Namebenzene-1,2-diamine;2-bromo-3-(3-methoxy-2-pyridinyl)pyridine;1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;18-bromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(2-chloro-3-pyridinyl)boronic acid;iodobenzene;18-methyl-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(2-nitrophenyl)-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;12-phenyl-1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
PubChem CID159760730
Molecular FormulaC167H109BBr4ClIN34O8
Molecular Weight3212.72 g/mol
Exact Mass3206.47
IUPAC Namebenzene-1,2-diamine;2-bromo-3-(3-methoxy-2-pyridinyl)pyridine;1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;18-bromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(2-chloro-3-pyridinyl)boronic acid;iodobenzene;18-methyl-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(2-nitrophenyl)-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;12-phenyl-1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
SMILESBrc1ccc2c(c1)nc1c3cccnc3c3cccnc3n21.COc1cccnc1-c1cccnc1Br.Cc1ccc2c(c1)nc1c3cccnc3c3cccnc3n21.Ic1ccccc1.Nc1ccccc1N.O=Cc1cccnc1Br.O=[N+]([O-])c1ccccc1-c1ccc2c(c1)nc1c3cccnc3c3cccnc3n21.O=[N+]([O-])c1ccccc1Br.OB(O)c1cccnc1Cl.c1ccc(-n2c3ccccc3c3ccc4c(nc5c6cccnc6c6cccnc6n45)c32)cc1.c1ccc2c(c1)[nH]c1c2ccc2c1nc1c3cccnc3c3cccnc3n21.c1ccc2c(c1)nc1c3cccnc3c3cccnc3n21
InChIInChI=1S/C29H17N5.C23H13N5O2.C23H13N5.C18H12N4.C17H9BrN4.C17H10N4.C11H9BrN2O.C6H4BrNO2.C6H4BrNO.C6H5I.C6H8N2.C5H5BClNO2/c1-2-8-18(9-3-1)33-23-13-5-4-10-19(23)20-14-15-24-26(27(20)33)32-29-22-12-6-16-30-25(22)21-11-7-17-31-28(21)34(24)29;29-28(30)19-8-2-1-5-15(19)14-9-10-20-18(13-14)26-23-17-7-3-11-24-21(17)16-6-4-12-25-22(16)27(20)23;1-2-8-17-13(5-1)14-9-10-18-21(20(14)26-17)27-23-16-7-3-11-24-19(16)15-6-4-12-25-22(15)28(18)23;1-11-6-7-15-14(10-11)21-18-13-5-2-8-19-16(13)12-4-3-9-20-17(12)22(15)18;18-10-5-6-14-13(9-10)21-17-12-4-1-7-19-15(12)11-3-2-8-20-16(11)22(14)17;1-2-8-14-13(7-1)20-17-12-6-3-9-18-15(12)11-5-4-10-19-16(11)21(14)17;1-15-9-5-3-6-13-10(9)8-4-2-7-14-11(8)12;7-5-3-1-2-4-6(5)8(9)10;7-6-5(4-9)2-1-3-8-6;7-6-4-2-1-3-5-6;7-5-3-1-2-4-6(5)8;7-5-4(6(9)10)2-1-3-8-5/h1-17H;1-13H;1-12,26H;2-10H,1H3;1-9H;1-10H;2-7H,1H3;1-4H;1-4H;1-5H;1-4H,7-8H2;1-3,9-10H
InChIKeyNEVPEVYIHCXZJG-UHFFFAOYSA-N
XLogP38.37
TPSA535.84 Ų
H-Bond Donors5
H-Bond Acceptors39
Rotatable Bonds8
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003212.72
LogP ≤ 538.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze benzene-1,2-diamine;2-bromo-3-(3-methoxy-2-pyridinyl)pyridine;1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;18-bromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(2-chloro-3-pyridinyl)boronic acid;iodobenzene;18-methyl-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(2-nitrophenyl)-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;12-phenyl-1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene with MolForge

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Related Compounds

1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;3-bromo-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;2-chloro-3-(3-methoxy-2-pyridinyl)pyridine;(2-chloro-3-pyridinyl)boronic acid;hydroxylamine;iodobenzene;methanol;methyl formate;3-methyl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-(2-nitrophenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;6,12,14,24-tetrazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2(7),3,5,8(13),9,11,15(23),16,18,20-undecaene;2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 161378735
benzene-1,2-diamine;3-(1H-benzimidazol-2-yl)-9-phenylcarbazole;2-chloro-3-iodopyridine;3-methoxy-9-phenylcarbazole;20-phenyl-3,10,15,20-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11(16),12,14,18,21,23,25,27-tridecaene
CID 157463111
1-bromo-2-nitrobenzene;7-(4-bromophenyl)benzo[k][1,8]phenanthroline;8-bromoquinoline;8-(2-nitrophenyl)quinoline;2-quinolin-8-ylaniline;quinolin-8-ylboronic acid
CID 158881566
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12H-indolo[3,2-c]carbazole;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(2-nitrophenyl)carbazole
CID 165042546
2-bromo-9H-fluorene;3-bromo-9H-fluorene;1-bromo-2-nitrobenzene;2-bromo-9-phenylcarbazole;1-(4-bromophenyl)-2-nitrobenzene;2-(9H-carbazol-3-yl)-9-phenylcarbazole;9H-fluorene;1-nitro-2-phenylbenzene;(9-phenylcarbazol-2-yl)boronic acid
CID 161079366
1-bromo-4-(4-iodophenyl)benzene;1-bromo-2-nitrobenzene;9-[4-(4-bromophenyl)phenyl]carbazole;9H-fluorene;1-nitro-2-phenylbenzene;phenylboronic acid;triphenylphosphane
CID 159136045
18-methyl-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
CID 159760734
18-bromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
CID 159760733
7-(2-nitrophenyl)-2,10-diphenyl-[1,3]thiazolo[5,4-a]carbazole
CID 142725745
18-phenyl-2,4,10,16,18,29-hexazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene
CID 160908699
benzene-1,2-diamine;2-bromobenzaldehyde;17-bromo-11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene;11-chloro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;2-(2,4-dichlorophenyl)benzaldehyde;(2,4-dichlorophenyl)boronic acid;2-[2-(2,4-dichlorophenyl)phenyl]-1H-benzimidazole;11-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;oxo(diphenyl)phosphanium
CID 159375113
CID 158111814
CID 158111814

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;2-bromo-3-(3-methoxy-2-pyridinyl)pyridine;1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;18-bromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(2-chloro-3-pyridinyl)boronic acid;iodobenzene;18-methyl-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(2-nitrophenyl)-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;12-phenyl-1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The IUPAC name of benzene-1,2-diamine;2-bromo-3-(3-methoxy-2-pyridinyl)pyridine;1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;18-bromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(2-chloro-3-pyridinyl)boronic acid;iodobenzene;18-methyl-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(2-nitrophenyl)-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;12-phenyl-1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (CID 159760730) is benzene-1,2-diamine;2-bromo-3-(3-methoxy-2-pyridinyl)pyridine;1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;18-bromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(2-chloro-3-pyridinyl)boronic acid;iodobenzene;18-methyl-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(2-nitrophenyl)-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;12-phenyl-1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.
What is the SMILES notation for benzene-1,2-diamine;2-bromo-3-(3-methoxy-2-pyridinyl)pyridine;1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;18-bromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(2-chloro-3-pyridinyl)boronic acid;iodobenzene;18-methyl-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(2-nitrophenyl)-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;12-phenyl-1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The canonical SMILES for benzene-1,2-diamine;2-bromo-3-(3-methoxy-2-pyridinyl)pyridine;1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;18-bromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(2-chloro-3-pyridinyl)boronic acid;iodobenzene;18-methyl-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(2-nitrophenyl)-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;12-phenyl-1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is Brc1ccc2c(c1)nc1c3cccnc3c3cccnc3n21.COc1cccnc1-c1cccnc1Br.Cc1ccc2c(c1)nc1c3cccnc3c3cccnc3n21.Ic1ccccc1.Nc1ccccc1N.O=Cc1cccnc1Br.O=[N+]([O-])c1ccccc1-c1ccc2c(c1)nc1c3cccnc3c3cccnc3n21.O=[N+]([O-])c1ccccc1Br.OB(O)c1cccnc1Cl.c1ccc(-n2c3ccccc3c3ccc4c(nc5c6cccnc6c6cccnc6n45)c32)cc1.c1ccc2c(c1)[nH]c1c2ccc2c1nc1c3cccnc3c3cccnc3n21.c1ccc2c(c1)nc1c3cccnc3c3cccnc3n21.
What is the InChIKey of benzene-1,2-diamine;2-bromo-3-(3-methoxy-2-pyridinyl)pyridine;1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;18-bromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(2-chloro-3-pyridinyl)boronic acid;iodobenzene;18-methyl-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(2-nitrophenyl)-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;12-phenyl-1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The InChIKey is NEVPEVYIHCXZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N5.C23H13N5O2.C23H13N5.C18H12N4.C17H9BrN4.C17H10N4.C11H9BrN2O.C6H4BrNO2.C6H4BrNO.C6H5I.C6H8N2.C5H5BClNO2/c1-2-8-18(9-3-1)33-23-13-5-4-10-19(23)20-14-15-24-26(27(20)33)32-29-22-12-6-16-30-25(22)21-11-7-17-31-28(21)34(24)29;29-28(30)19-8-2-1-5-15(19)14-9-10-20-18(13-14)26-23-17-7-3-11-24-21(17)16-6-4-12-25-22(16)27(20)23;1-2-8-17-13(5-1)14-9-10-18-21(20(14)26-17)27-23-16-7-3-11-24-19(16)15-6-4-12-25-22(15)28(18)23;1-11-6-7-15-14(10-11)21-18-13-5-2-8-19-16(13)12-4-3-9-20-17(12)22(15)18;18-10-5-6-14-13(9-10)21-17-12-4-1-7-19-15(12)11-3-2-8-20-16(11)22(14)17;1-2-8-14-13(7-1)20-17-12-6-3-9-18-15(12)11-5-4-10-19-16(11)21(14)17;1-15-9-5-3-6-13-10(9)8-4-2-7-14-11(8)12;7-5-3-1-2-4-6(5)8(9)10;7-6-5(4-9)2-1-3-8-6;7-6-4-2-1-3-5-6;7-5-3-1-2-4-6(5)8;7-5-4(6(9)10)2-1-3-8-5/h1-17H;1-13H;1-12,26H;2-10H,1H3;1-9H;1-10H;2-7H,1H3;1-4H;1-4H;1-5H;1-4H,7-8H2;1-3,9-10H.
What are the key properties of benzene-1,2-diamine;2-bromo-3-(3-methoxy-2-pyridinyl)pyridine;1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;18-bromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(2-chloro-3-pyridinyl)boronic acid;iodobenzene;18-methyl-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(2-nitrophenyl)-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;12-phenyl-1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
benzene-1,2-diamine;2-bromo-3-(3-methoxy-2-pyridinyl)pyridine;1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;18-bromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(2-chloro-3-pyridinyl)boronic acid;iodobenzene;18-methyl-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(2-nitrophenyl)-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;12-phenyl-1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene has a molecular weight of 3212.72 g/mol, XLogP of 38.37, 8 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;2-bromo-3-(3-methoxy-2-pyridinyl)pyridine;1-bromo-2-nitrobenzene;2-bromopyridine-3-carbaldehyde;18-bromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(2-chloro-3-pyridinyl)boronic acid;iodobenzene;18-methyl-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;18-(2-nitrophenyl)-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;12-phenyl-1,12,15,21,27-pentazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 159760730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).