4-carbazol-9-yl-5-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaene

C38H22N2S — CID 176682161

IUPAC4-carbazol-9-yl-5-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaene
SMILESc1ccc(-c2c(-n3c4ccccc4c4ccccc43)sc3c2c2cccc4ccc5c6ccccc6n3c5c42)cc1
InChIInChI=1S/C38H22N2S/c1-2-11-23(12-3-1)34-35-29-17-10-13-24-21-22-28-27-16-6-9-20-32(27)40(36(28)33(24)29)38(35)41-37(34)39-30-18-7-4-14-25(30)26-15-5-8-19-31(26)39/h1-22H
InChIKeyDSGVULDSXHCROL-UHFFFAOYSA-N
MW538.68 g/mol
LogP10.82
Rot. Bonds2

About 4-carbazol-9-yl-5-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaene

4-carbazol-9-yl-5-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaene (PubChem CID 176682161) has the molecular formula C38H22N2S and a molecular weight of 538.68 g/mol. Its IUPAC name is 4-carbazol-9-yl-5-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaene.

Molecular Properties

Compound Name4-carbazol-9-yl-5-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaene
PubChem CID176682161
Molecular FormulaC38H22N2S
Molecular Weight538.68 g/mol
Exact Mass538.15
IUPAC Name4-carbazol-9-yl-5-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaene
SMILESc1ccc(-c2c(-n3c4ccccc4c4ccccc43)sc3c2c2cccc4ccc5c6ccccc6n3c5c42)cc1
InChIInChI=1S/C38H22N2S/c1-2-11-23(12-3-1)34-35-29-17-10-13-24-21-22-28-27-16-6-9-20-32(27)40(36(28)33(24)29)38(35)41-37(34)39-30-18-7-4-14-25(30)26-15-5-8-19-31(26)39/h1-22H
InChIKeyDSGVULDSXHCROL-UHFFFAOYSA-N
XLogP10.82
TPSA9.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-carbazol-9-yl-5-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-5-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaene?
The IUPAC name of 4-carbazol-9-yl-5-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaene (CID 176682161) is 4-carbazol-9-yl-5-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaene.
What is the SMILES notation for 4-carbazol-9-yl-5-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaene?
The canonical SMILES for 4-carbazol-9-yl-5-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaene is c1ccc(-c2c(-n3c4ccccc4c4ccccc43)sc3c2c2cccc4ccc5c6ccccc6n3c5c42)cc1.
What is the InChIKey of 4-carbazol-9-yl-5-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaene?
The InChIKey is DSGVULDSXHCROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2S/c1-2-11-23(12-3-1)34-35-29-17-10-13-24-21-22-28-27-16-6-9-20-32(27)40(36(28)33(24)29)38(35)41-37(34)39-30-18-7-4-14-25(30)26-15-5-8-19-31(26)39/h1-22H.
What are the key properties of 4-carbazol-9-yl-5-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaene?
4-carbazol-9-yl-5-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaene has a molecular weight of 538.68 g/mol, XLogP of 10.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbazol-9-yl-5-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaene is sourced from PubChem (CID 176682161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).