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

C85H61ClIN11O — CID 157463111

IUPACbenzene-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
SMILESCOc1ccc2c(c1)c1ccccc1n2-c1ccccc1.Clc1ncccc1I.Nc1ccccc1N.c1ccc(-n2c3ccccc3c3cc(-c4nc5ccccc5[nH]4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)c2ncccc2n2c3ccccc3nc42)cc1
InChIInChI=1S/C30H18N4.C25H17N3.C19H15NO.C6H8N2.C5H3ClIN/c1-2-9-19(10-3-1)33-25-13-6-4-11-20(25)21-17-23-22(18-28(21)33)29-27(15-8-16-31-29)34-26-14-7-5-12-24(26)32-30(23)34;1-2-8-18(9-3-1)28-23-13-7-4-10-19(23)20-16-17(14-15-24(20)28)25-26-21-11-5-6-12-22(21)27-25;1-21-15-11-12-19-17(13-15)16-9-5-6-10-18(16)20(19)14-7-3-2-4-8-14;7-5-3-1-2-4-6(5)8;6-5-4(7)2-1-3-8-5/h1-18H;1-16H,(H,26,27);2-13H,1H3;1-4H,7-8H2;1-3H
InChIKeyBUDVDQXFVIWBDJ-UHFFFAOYSA-N
MW1414.86 g/mol
LogP21.60
Rot. Bonds5

About 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

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 (PubChem CID 157463111) has the molecular formula C85H61ClIN11O and a molecular weight of 1414.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzene-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
PubChem CID157463111
Molecular FormulaC85H61ClIN11O
Molecular Weight1414.86 g/mol
Exact Mass1413.38
IUPAC Namebenzene-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
SMILESCOc1ccc2c(c1)c1ccccc1n2-c1ccccc1.Clc1ncccc1I.Nc1ccccc1N.c1ccc(-n2c3ccccc3c3cc(-c4nc5ccccc5[nH]4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)c2ncccc2n2c3ccccc3nc42)cc1
InChIInChI=1S/C30H18N4.C25H17N3.C19H15NO.C6H8N2.C5H3ClIN/c1-2-9-19(10-3-1)33-25-13-6-4-11-20(25)21-17-23-22(18-28(21)33)29-27(15-8-16-31-29)34-26-14-7-5-12-24(26)32-30(23)34;1-2-8-18(9-3-1)28-23-13-7-4-10-19(23)20-16-17(14-15-24(20)28)25-26-21-11-5-6-12-22(21)27-25;1-21-15-11-12-19-17(13-15)16-9-5-6-10-18(16)20(19)14-7-3-2-4-8-14;7-5-3-1-2-4-6(5)8;6-5-4(7)2-1-3-8-5/h1-18H;1-16H,(H,26,27);2-13H,1H3;1-4H,7-8H2;1-3H
InChIKeyBUDVDQXFVIWBDJ-UHFFFAOYSA-N
XLogP21.60
TPSA147.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001414.86
LogP ≤ 521.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

benzene-1,2-diamine;2-chloro-3-iodopyridine;2-dibenzothiophen-2-yl-1H-benzimidazole;2-methoxydibenzothiophene;20-thia-3,10,15-triazaheptacyclo[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 158313554
2-chloro-3-iodopyridine;10-(2,3-dihydro-1H-benzimidazol-2-yl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole;17-phenyl-8-thia-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21,23,25,27,30(35),31,33-hexadecaene
CID 158590352
7,17-diphenyl-7,17,22,29,31-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30(35),31,33-hexadecaene
CID 140956283
4-(9-phenylcarbazol-3-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 149202227
7,17-diphenyl-7,17,22,29-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene
CID 140956548
2-(1H-imidazo[4,5-b]pyridin-2-yl)-9-phenylcarbazole
CID 162470933
20-(3-pyridin-2-ylphenyl)-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
CID 90432578
10,33-diphenyl-10,15,22,33-tetrazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,27,29,31,34-hexadecaene
CID 159338083
20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene
CID 90432043
6-[3-[4-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]benzimidazolo[1,2-c]quinazoline
CID 134508649
5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,14,21-triazapentacyclo[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 140950178
2-(6-methoxynaphthalen-2-yl)-1H-benzimidazole
CID 56925290

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)c1ccccc1n2-c1ccccc1.Clc1ncccc1I.Nc1ccccc1N.c1ccc(-n2c3ccccc3c3cc(-c4nc5ccccc5[nH]4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)c2ncccc2n2c3ccccc3nc42)cc1.
What is the InChIKey of 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?
The InChIKey is BUDVDQXFVIWBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N4.C25H17N3.C19H15NO.C6H8N2.C5H3ClIN/c1-2-9-19(10-3-1)33-25-13-6-4-11-20(25)21-17-23-22(18-28(21)33)29-27(15-8-16-31-29)34-26-14-7-5-12-24(26)32-30(23)34;1-2-8-18(9-3-1)28-23-13-7-4-10-19(23)20-16-17(14-15-24(20)28)25-26-21-11-5-6-12-22(21)27-25;1-21-15-11-12-19-17(13-15)16-9-5-6-10-18(16)20(19)14-7-3-2-4-8-14;7-5-3-1-2-4-6(5)8;6-5-4(7)2-1-3-8-5/h1-18H;1-16H,(H,26,27);2-13H,1H3;1-4H,7-8H2;1-3H.
What are the key properties of 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?
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 has a molecular weight of 1414.86 g/mol, XLogP of 21.60, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157463111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).