12-(2,4-dimethylnaphthalen-1-yl)-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;24-ethyl-11-phenyl-4-thia-1,11-diazaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23,25,27-dodecaene-16,22-dione;10-methyl-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione;6-phenyl-9-(N-phenylanilino)-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione

C149H93N9O8S4 — CID 165000573

IUPAC12-(2,4-dimethylnaphthalen-1-yl)-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;24-ethyl-11-phenyl-4-thia-1,11-diazaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23,25,27-dodecaene-16,22-dione;10-methyl-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione;6-phenyl-9-(N-phenylanilino)-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione
SMILESCCc1cccc2c1c(=O)c1cccc3c(=O)c4ccc5c(c4n2c31)Sc1ccccc1N5c1ccccc1.Cc1cc(C)c2ccccc2c1N1c2ccccc2Sc2cc3c(cc21)c(=O)c1cccc2c(=O)c4ccccc4n3c21.Cc1ccc2c(c1)Sc1c(ccc3c1c(=O)c1cccc4c(=O)c5ccccc5n3c41)N2c1ccccc1.O=c1c2ccccc2n2c3ccc4c(c3c(=O)c3cccc1c32)Sc1ccc(N(c2ccccc2)c2ccccc2)cc1N4c1ccccc1
InChIInChI=1S/C44H27N3O2S.C38H24N2O2S.C34H22N2O2S.C33H20N2O2S/c48-42-32-19-10-11-22-35(32)47-36-24-25-37-44(40(36)43(49)34-21-12-20-33(42)41(34)47)50-39-26-23-31(27-38(39)46(37)30-17-8-3-9-18-30)45(28-13-4-1-5-14-28)29-15-6-2-7-16-29;1-21-18-22(2)35(24-11-4-3-10-23(21)24)40-30-16-7-8-17-33(30)43-34-20-31-28(19-32(34)40)38(42)27-14-9-13-26-36(27)39(31)29-15-6-5-12-25(29)37(26)41;1-2-20-10-8-16-26-29(20)33(38)23-14-9-13-22-30(23)36(26)31-24(32(22)37)18-19-27-34(31)39-28-17-7-6-15-25(28)35(27)21-11-4-3-5-12-21;1-19-14-15-25-28(18-19)38-33-27(34(25)20-8-3-2-4-9-20)17-16-26-29(33)32(37)23-12-7-11-22-30(23)35(26)24-13-6-5-10-21(24)31(22)36/h1-27H;3-20H,1-2H3;3-19H,2H2,1H3;2-18H,1H3
InChIKeyIERYQPIAGDYJOF-UHFFFAOYSA-N
MW2265.71 g/mol
LogP36.08
Rot. Bonds8

About 12-(2,4-dimethylnaphthalen-1-yl)-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;24-ethyl-11-phenyl-4-thia-1,11-diazaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23,25,27-dodecaene-16,22-dione;10-methyl-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione;6-phenyl-9-(N-phenylanilino)-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione

12-(2,4-dimethylnaphthalen-1-yl)-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;24-ethyl-11-phenyl-4-thia-1,11-diazaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23,25,27-dodecaene-16,22-dione;10-methyl-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione;6-phenyl-9-(N-phenylanilino)-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione (PubChem CID 165000573) has the molecular formula C149H93N9O8S4 and a molecular weight of 2265.71 g/mol. Its IUPAC name is 12-(2,4-dimethylnaphthalen-1-yl)-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;24-ethyl-11-phenyl-4-thia-1,11-diazaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23,25,27-dodecaene-16,22-dione;10-methyl-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione;6-phenyl-9-(N-phenylanilino)-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione.

Molecular Properties

Compound Name12-(2,4-dimethylnaphthalen-1-yl)-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;24-ethyl-11-phenyl-4-thia-1,11-diazaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23,25,27-dodecaene-16,22-dione;10-methyl-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione;6-phenyl-9-(N-phenylanilino)-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione
PubChem CID165000573
Molecular FormulaC149H93N9O8S4
Molecular Weight2265.71 g/mol
Exact Mass2263.60
IUPAC Name12-(2,4-dimethylnaphthalen-1-yl)-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;24-ethyl-11-phenyl-4-thia-1,11-diazaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23,25,27-dodecaene-16,22-dione;10-methyl-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione;6-phenyl-9-(N-phenylanilino)-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione
SMILESCCc1cccc2c1c(=O)c1cccc3c(=O)c4ccc5c(c4n2c31)Sc1ccccc1N5c1ccccc1.Cc1cc(C)c2ccccc2c1N1c2ccccc2Sc2cc3c(cc21)c(=O)c1cccc2c(=O)c4ccccc4n3c21.Cc1ccc2c(c1)Sc1c(ccc3c1c(=O)c1cccc4c(=O)c5ccccc5n3c41)N2c1ccccc1.O=c1c2ccccc2n2c3ccc4c(c3c(=O)c3cccc1c32)Sc1ccc(N(c2ccccc2)c2ccccc2)cc1N4c1ccccc1
InChIInChI=1S/C44H27N3O2S.C38H24N2O2S.C34H22N2O2S.C33H20N2O2S/c48-42-32-19-10-11-22-35(32)47-36-24-25-37-44(40(36)43(49)34-21-12-20-33(42)41(34)47)50-39-26-23-31(27-38(39)46(37)30-17-8-3-9-18-30)45(28-13-4-1-5-14-28)29-15-6-2-7-16-29;1-21-18-22(2)35(24-11-4-3-10-23(21)24)40-30-16-7-8-17-33(30)43-34-20-31-28(19-32(34)40)38(42)27-14-9-13-26-36(27)39(31)29-15-6-5-12-25(29)37(26)41;1-2-20-10-8-16-26-29(20)33(38)23-14-9-13-22-30(23)36(26)31-24(32(22)37)18-19-27-34(31)39-28-17-7-6-15-25(28)35(27)21-11-4-3-5-12-21;1-19-14-15-25-28(18-19)38-33-27(34(25)20-8-3-2-4-9-20)17-16-26-29(33)32(37)23-12-7-11-22-30(23)35(26)24-13-6-5-10-21(24)31(22)36/h1-27H;3-20H,1-2H3;3-19H,2H2,1H3;2-18H,1H3
InChIKeyIERYQPIAGDYJOF-UHFFFAOYSA-N
XLogP36.08
TPSA170.40 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002265.71
LogP ≤ 536.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-(2,4-dimethylnaphthalen-1-yl)-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;24-ethyl-11-phenyl-4-thia-1,11-diazaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23,25,27-dodecaene-16,22-dione;10-methyl-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione;6-phenyl-9-(N-phenylanilino)-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione with MolForge

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Related Compounds

19-(2,6-dimethylphenyl)-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione
CID 165053587
9-(dimethylamino)-25-methyl-27-nitro-12-phenyl-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione
CID 163804861
13,13-dimethyl-6-phenyl-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione
CID 165019954
5-(N-(4-methylcyclohexa-1,5-dien-1-yl)anilino)-17-(N-(9-phenylcarbazol-3-yl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
CID 163669899
6-(2,7-dimethylspiro[acridine-9,9'-xanthene]-10-yl)-3-methyl-1-phenylquinolin-4-one;3-methyl-1-phenyl-6-(N-phenylanilino)quinolin-4-one;3-methyl-1-phenyl-6-spiro[acridine-9,9'-thioxanthene]-10-ylquinolin-4-one;3-methyl-1-phenyl-6-spiro[acridine-9,9'-xanthene]-10-ylquinolin-4-one
CID 161206904
N-(4-carbazol-9-ylphenyl)-10-dibenzothiophen-3-yl-N-phenylphenothiazin-3-amine
CID 163707720
11-tert-butyl-5,17-di(phenothiazin-10-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
CID 165100873
N,N-diphenyl-4-(6-phenylindolo[3,2-b][1,4]benzothiazin-5-yl)aniline
CID 146360162
4-[3-(9-dibenzofuran-4-ylcarbazol-3-yl)phenothiazin-10-yl]-N,N-diphenylaniline
CID 134476211
5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-(8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione;5-(8,14-dithia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-ylmethyl)-11-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
CID 165073006
5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
CID 164707223
5-[2-[8-(2,6-diphenylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
CID 164707222

Frequently Asked Questions

What is the IUPAC name of 12-(2,4-dimethylnaphthalen-1-yl)-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;24-ethyl-11-phenyl-4-thia-1,11-diazaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23,25,27-dodecaene-16,22-dione;10-methyl-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione;6-phenyl-9-(N-phenylanilino)-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione?
The IUPAC name of 12-(2,4-dimethylnaphthalen-1-yl)-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;24-ethyl-11-phenyl-4-thia-1,11-diazaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23,25,27-dodecaene-16,22-dione;10-methyl-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione;6-phenyl-9-(N-phenylanilino)-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione (CID 165000573) is 12-(2,4-dimethylnaphthalen-1-yl)-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;24-ethyl-11-phenyl-4-thia-1,11-diazaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23,25,27-dodecaene-16,22-dione;10-methyl-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione;6-phenyl-9-(N-phenylanilino)-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione.
What is the SMILES notation for 12-(2,4-dimethylnaphthalen-1-yl)-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;24-ethyl-11-phenyl-4-thia-1,11-diazaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23,25,27-dodecaene-16,22-dione;10-methyl-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione;6-phenyl-9-(N-phenylanilino)-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione?
The canonical SMILES for 12-(2,4-dimethylnaphthalen-1-yl)-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;24-ethyl-11-phenyl-4-thia-1,11-diazaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23,25,27-dodecaene-16,22-dione;10-methyl-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione;6-phenyl-9-(N-phenylanilino)-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione is CCc1cccc2c1c(=O)c1cccc3c(=O)c4ccc5c(c4n2c31)Sc1ccccc1N5c1ccccc1.Cc1cc(C)c2ccccc2c1N1c2ccccc2Sc2cc3c(cc21)c(=O)c1cccc2c(=O)c4ccccc4n3c21.Cc1ccc2c(c1)Sc1c(ccc3c1c(=O)c1cccc4c(=O)c5ccccc5n3c41)N2c1ccccc1.O=c1c2ccccc2n2c3ccc4c(c3c(=O)c3cccc1c32)Sc1ccc(N(c2ccccc2)c2ccccc2)cc1N4c1ccccc1.
What is the InChIKey of 12-(2,4-dimethylnaphthalen-1-yl)-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;24-ethyl-11-phenyl-4-thia-1,11-diazaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23,25,27-dodecaene-16,22-dione;10-methyl-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione;6-phenyl-9-(N-phenylanilino)-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione?
The InChIKey is IERYQPIAGDYJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3O2S.C38H24N2O2S.C34H22N2O2S.C33H20N2O2S/c48-42-32-19-10-11-22-35(32)47-36-24-25-37-44(40(36)43(49)34-21-12-20-33(42)41(34)47)50-39-26-23-31(27-38(39)46(37)30-17-8-3-9-18-30)45(28-13-4-1-5-14-28)29-15-6-2-7-16-29;1-21-18-22(2)35(24-11-4-3-10-23(21)24)40-30-16-7-8-17-33(30)43-34-20-31-28(19-32(34)40)38(42)27-14-9-13-26-36(27)39(31)29-15-6-5-12-25(29)37(26)41;1-2-20-10-8-16-26-29(20)33(38)23-14-9-13-22-30(23)36(26)31-24(32(22)37)18-19-27-34(31)39-28-17-7-6-15-25(28)35(27)21-11-4-3-5-12-21;1-19-14-15-25-28(18-19)38-33-27(34(25)20-8-3-2-4-9-20)17-16-26-29(33)32(37)23-12-7-11-22-30(23)35(26)24-13-6-5-10-21(24)31(22)36/h1-27H;3-20H,1-2H3;3-19H,2H2,1H3;2-18H,1H3.
What are the key properties of 12-(2,4-dimethylnaphthalen-1-yl)-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;24-ethyl-11-phenyl-4-thia-1,11-diazaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23,25,27-dodecaene-16,22-dione;10-methyl-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione;6-phenyl-9-(N-phenylanilino)-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione?
12-(2,4-dimethylnaphthalen-1-yl)-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;24-ethyl-11-phenyl-4-thia-1,11-diazaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23,25,27-dodecaene-16,22-dione;10-methyl-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione;6-phenyl-9-(N-phenylanilino)-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione has a molecular weight of 2265.71 g/mol, XLogP of 36.08, 8 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,4-dimethylnaphthalen-1-yl)-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;24-ethyl-11-phenyl-4-thia-1,11-diazaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23,25,27-dodecaene-16,22-dione;10-methyl-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione;6-phenyl-9-(N-phenylanilino)-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7(12),8,10,17,19,21(29),23,25,27-dodecaene-16,22-dione is sourced from PubChem (CID 165000573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).