6-(3,6-diphenylcarbazol-9-yl)-21-phenyl-2-thia-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene

C52H32N2S — CID 167137734

About 6-(3,6-diphenylcarbazol-9-yl)-21-phenyl-2-thia-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene

6-(3,6-diphenylcarbazol-9-yl)-21-phenyl-2-thia-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene (PubChem CID 167137734) has the molecular formula C52H32N2S and a molecular weight of 716.91 g/mol. Its IUPAC name is 6-(3,6-diphenylcarbazol-9-yl)-21-phenyl-2-thia-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene.

Molecular Properties

• Compound Name: 6-(3,6-diphenylcarbazol-9-yl)-21-phenyl-2-thia-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene
• PubChem CID: 167137734
• Molecular Formula: C52H32N2S
• Molecular Weight: 716.91 g/mol
• Exact Mass: 716.23
• IUPAC Name: 6-(3,6-diphenylcarbazol-9-yl)-21-phenyl-2-thia-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene
• SMILES: c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc3c(c2)-c2cccc4c2c(cc2c4c4ccccc4n2-c2ccccc2)S3)cc1
• InChI: InChI=1S/C52H32N2S/c1-4-13-33(14-5-1)35-23-26-46-42(29-35)43-30-36(34-15-6-2-7-16-34)24-27-47(43)54(46)38-25-28-49-44(31-38)39-20-12-21-41-51-40-19-10-11-22-45(40)53(37-17-8-3-9-18-37)48(51)32-50(55-49)52(39)41/h1-32H
• InChIKey: VUQHOGLJIFKJSG-UHFFFAOYSA-N
• XLogP: 14.50
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.91
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-(3,6-diphenylcarbazol-9-yl)-21-phenyl-2-thia-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene?

The IUPAC name of 6-(3,6-diphenylcarbazol-9-yl)-21-phenyl-2-thia-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene (CID 167137734) is 6-(3,6-diphenylcarbazol-9-yl)-21-phenyl-2-thia-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene.

What is the SMILES notation for 6-(3,6-diphenylcarbazol-9-yl)-21-phenyl-2-thia-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene?

The canonical SMILES for 6-(3,6-diphenylcarbazol-9-yl)-21-phenyl-2-thia-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc3c(c2)-c2cccc4c2c(cc2c4c4ccccc4n2-c2ccccc2)S3)cc1.

What is the InChIKey of 6-(3,6-diphenylcarbazol-9-yl)-21-phenyl-2-thia-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene?

The InChIKey is VUQHOGLJIFKJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2S/c1-4-13-33(14-5-1)35-23-26-46-42(29-35)43-30-36(34-15-6-2-7-16-34)24-27-47(43)54(46)38-25-28-49-44(31-38)39-20-12-21-41-51-40-19-10-11-22-45(40)53(37-17-8-3-9-18-37)48(51)32-50(55-49)52(39)41/h1-32H.

What are the key properties of 6-(3,6-diphenylcarbazol-9-yl)-21-phenyl-2-thia-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene?

6-(3,6-diphenylcarbazol-9-yl)-21-phenyl-2-thia-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene has a molecular weight of 716.91 g/mol, XLogP of 14.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,6-diphenylcarbazol-9-yl)-21-phenyl-2-thia-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene is sourced from PubChem (CID 167137734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).