12-(3-indol-1-ylphenyl)-7-phenyl-3-thia-1,7,10,12-tetrazapentacyclo[9.7.0.02,9.04,8.013,18]octadeca-2(9),4(8),10,13,15,17-hexaene

C33H23N5S — CID 140690965

IUPAC12-(3-indol-1-ylphenyl)-7-phenyl-3-thia-1,7,10,12-tetrazapentacyclo[9.7.0.02,9.04,8.013,18]octadeca-2(9),4(8),10,13,15,17-hexaene
SMILESc1ccc(N2CCc3sc4c(nc5n(-c6cccc(-n7ccc8ccccc87)c6)c6ccccc6n45)c32)cc1
InChIInChI=1S/C33H23N5S/c1-2-10-23(11-3-1)36-20-18-29-31(36)30-32(39-29)38-28-16-7-6-15-27(28)37(33(38)34-30)25-13-8-12-24(21-25)35-19-17-22-9-4-5-14-26(22)35/h1-17,19,21H,18,20H2
InChIKeyZUFRKYNQQVUGMJ-UHFFFAOYSA-N
MW521.65 g/mol
LogP8.13
Rot. Bonds3

About 12-(3-indol-1-ylphenyl)-7-phenyl-3-thia-1,7,10,12-tetrazapentacyclo[9.7.0.02,9.04,8.013,18]octadeca-2(9),4(8),10,13,15,17-hexaene

12-(3-indol-1-ylphenyl)-7-phenyl-3-thia-1,7,10,12-tetrazapentacyclo[9.7.0.02,9.04,8.013,18]octadeca-2(9),4(8),10,13,15,17-hexaene (PubChem CID 140690965) has the molecular formula C33H23N5S and a molecular weight of 521.65 g/mol. Its IUPAC name is 12-(3-indol-1-ylphenyl)-7-phenyl-3-thia-1,7,10,12-tetrazapentacyclo[9.7.0.02,9.04,8.013,18]octadeca-2(9),4(8),10,13,15,17-hexaene.

Molecular Properties

Compound Name12-(3-indol-1-ylphenyl)-7-phenyl-3-thia-1,7,10,12-tetrazapentacyclo[9.7.0.02,9.04,8.013,18]octadeca-2(9),4(8),10,13,15,17-hexaene
PubChem CID140690965
Molecular FormulaC33H23N5S
Molecular Weight521.65 g/mol
Exact Mass521.17
IUPAC Name12-(3-indol-1-ylphenyl)-7-phenyl-3-thia-1,7,10,12-tetrazapentacyclo[9.7.0.02,9.04,8.013,18]octadeca-2(9),4(8),10,13,15,17-hexaene
SMILESc1ccc(N2CCc3sc4c(nc5n(-c6cccc(-n7ccc8ccccc87)c6)c6ccccc6n45)c32)cc1
InChIInChI=1S/C33H23N5S/c1-2-10-23(11-3-1)36-20-18-29-31(36)30-32(39-29)38-28-16-7-6-15-27(28)37(33(38)34-30)25-13-8-12-24(21-25)35-19-17-22-9-4-5-14-26(22)35/h1-17,19,21H,18,20H2
InChIKeyZUFRKYNQQVUGMJ-UHFFFAOYSA-N
XLogP8.13
TPSA30.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-(3-indol-1-ylphenyl)-7-phenyl-3-thia-1,7,10,12-tetrazapentacyclo[9.7.0.02,9.04,8.013,18]octadeca-2(9),4(8),10,13,15,17-hexaene with MolForge

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Related Compounds

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CID 138571403
bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-diphenylsilane
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3-indol-1-ylbenzaldehyde
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CID 146631411
3-indol-1-ylbenzamide;hydrochloride
CID 70409706
13-(3-indol-1-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 151443133
[6-[9-(3-carbazol-9-ylphenyl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazol-4-yl]-triphenylsilane
CID 169290711
4-(cyclopentylmethyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1-deuteriocyclopentyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 163648772
[3-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)benzimidazolo[1,2-a]benzimidazol-5-yl]phenyl]-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-diphenylsilane
CID 153462949
9-phenyl-19-(9-phenylcarbazol-3-yl)-2,9,11,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene
CID 154646612
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CID 13021305
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CID 118315081

Frequently Asked Questions

What is the IUPAC name of 12-(3-indol-1-ylphenyl)-7-phenyl-3-thia-1,7,10,12-tetrazapentacyclo[9.7.0.02,9.04,8.013,18]octadeca-2(9),4(8),10,13,15,17-hexaene?
The IUPAC name of 12-(3-indol-1-ylphenyl)-7-phenyl-3-thia-1,7,10,12-tetrazapentacyclo[9.7.0.02,9.04,8.013,18]octadeca-2(9),4(8),10,13,15,17-hexaene (CID 140690965) is 12-(3-indol-1-ylphenyl)-7-phenyl-3-thia-1,7,10,12-tetrazapentacyclo[9.7.0.02,9.04,8.013,18]octadeca-2(9),4(8),10,13,15,17-hexaene.
What is the SMILES notation for 12-(3-indol-1-ylphenyl)-7-phenyl-3-thia-1,7,10,12-tetrazapentacyclo[9.7.0.02,9.04,8.013,18]octadeca-2(9),4(8),10,13,15,17-hexaene?
The canonical SMILES for 12-(3-indol-1-ylphenyl)-7-phenyl-3-thia-1,7,10,12-tetrazapentacyclo[9.7.0.02,9.04,8.013,18]octadeca-2(9),4(8),10,13,15,17-hexaene is c1ccc(N2CCc3sc4c(nc5n(-c6cccc(-n7ccc8ccccc87)c6)c6ccccc6n45)c32)cc1.
What is the InChIKey of 12-(3-indol-1-ylphenyl)-7-phenyl-3-thia-1,7,10,12-tetrazapentacyclo[9.7.0.02,9.04,8.013,18]octadeca-2(9),4(8),10,13,15,17-hexaene?
The InChIKey is ZUFRKYNQQVUGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N5S/c1-2-10-23(11-3-1)36-20-18-29-31(36)30-32(39-29)38-28-16-7-6-15-27(28)37(33(38)34-30)25-13-8-12-24(21-25)35-19-17-22-9-4-5-14-26(22)35/h1-17,19,21H,18,20H2.
What are the key properties of 12-(3-indol-1-ylphenyl)-7-phenyl-3-thia-1,7,10,12-tetrazapentacyclo[9.7.0.02,9.04,8.013,18]octadeca-2(9),4(8),10,13,15,17-hexaene?
12-(3-indol-1-ylphenyl)-7-phenyl-3-thia-1,7,10,12-tetrazapentacyclo[9.7.0.02,9.04,8.013,18]octadeca-2(9),4(8),10,13,15,17-hexaene has a molecular weight of 521.65 g/mol, XLogP of 8.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-indol-1-ylphenyl)-7-phenyl-3-thia-1,7,10,12-tetrazapentacyclo[9.7.0.02,9.04,8.013,18]octadeca-2(9),4(8),10,13,15,17-hexaene is sourced from PubChem (CID 140690965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).