13-(9-phenylcarbazol-3-yl)-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

C38H24N2S — CID 122631924

IUPAC13-(9-phenylcarbazol-3-yl)-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESc1ccc(-n2c3ccccc3c3cc(N4c5ccc6ccccc6c5Sc5ccc6ccccc6c54)ccc32)cc1
InChIInChI=1S/C38H24N2S/c1-2-12-27(13-3-1)39-33-17-9-8-16-31(33)32-24-28(20-22-34(32)39)40-35-21-18-26-11-5-7-15-30(26)38(35)41-36-23-19-25-10-4-6-14-29(25)37(36)40/h1-24H
InChIKeyMZLQNZBQTQXMGJ-UHFFFAOYSA-N
MW540.69 g/mol
LogP11.02
Rot. Bonds2

About 13-(9-phenylcarbazol-3-yl)-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

13-(9-phenylcarbazol-3-yl)-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (PubChem CID 122631924) has the molecular formula C38H24N2S and a molecular weight of 540.69 g/mol. Its IUPAC name is 13-(9-phenylcarbazol-3-yl)-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.

Molecular Properties

Compound Name13-(9-phenylcarbazol-3-yl)-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
PubChem CID122631924
Molecular FormulaC38H24N2S
Molecular Weight540.69 g/mol
Exact Mass540.17
IUPAC Name13-(9-phenylcarbazol-3-yl)-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESc1ccc(-n2c3ccccc3c3cc(N4c5ccc6ccccc6c5Sc5ccc6ccccc6c54)ccc32)cc1
InChIInChI=1S/C38H24N2S/c1-2-12-27(13-3-1)39-33-17-9-8-16-31(33)32-24-28(20-22-34(32)39)40-35-21-18-26-11-5-7-15-30(26)38(35)41-36-23-19-25-10-4-6-14-29(25)37(36)40/h1-24H
InChIKeyMZLQNZBQTQXMGJ-UHFFFAOYSA-N
XLogP11.02
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-(9-phenylcarbazol-3-yl)-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene with MolForge

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Related Compounds

2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(9-phenylcarbazol-3-yl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
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12-phenyl-15-(9-phenylcarbazol-3-yl)-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 122465510
3-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
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Frequently Asked Questions

What is the IUPAC name of 13-(9-phenylcarbazol-3-yl)-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The IUPAC name of 13-(9-phenylcarbazol-3-yl)-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (CID 122631924) is 13-(9-phenylcarbazol-3-yl)-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.
What is the SMILES notation for 13-(9-phenylcarbazol-3-yl)-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The canonical SMILES for 13-(9-phenylcarbazol-3-yl)-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is c1ccc(-n2c3ccccc3c3cc(N4c5ccc6ccccc6c5Sc5ccc6ccccc6c54)ccc32)cc1.
What is the InChIKey of 13-(9-phenylcarbazol-3-yl)-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The InChIKey is MZLQNZBQTQXMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N2S/c1-2-12-27(13-3-1)39-33-17-9-8-16-31(33)32-24-28(20-22-34(32)39)40-35-21-18-26-11-5-7-15-30(26)38(35)41-36-23-19-25-10-4-6-14-29(25)37(36)40/h1-24H.
What are the key properties of 13-(9-phenylcarbazol-3-yl)-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
13-(9-phenylcarbazol-3-yl)-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene has a molecular weight of 540.69 g/mol, XLogP of 11.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(9-phenylcarbazol-3-yl)-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is sourced from PubChem (CID 122631924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).