21-phenyl-5-[9-(3-phenylphenyl)carbazol-3-yl]-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene

C52H32N2S — CID 167137882

About 21-phenyl-5-[9-(3-phenylphenyl)carbazol-3-yl]-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene

21-phenyl-5-[9-(3-phenylphenyl)carbazol-3-yl]-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene (PubChem CID 167137882) has the molecular formula C52H32N2S and a molecular weight of 716.91 g/mol. Its IUPAC name is 21-phenyl-5-[9-(3-phenylphenyl)carbazol-3-yl]-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene.

Molecular Properties

• Compound Name: 21-phenyl-5-[9-(3-phenylphenyl)carbazol-3-yl]-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene
• PubChem CID: 167137882
• Molecular Formula: C52H32N2S
• Molecular Weight: 716.91 g/mol
• Exact Mass: 716.23
• IUPAC Name: 21-phenyl-5-[9-(3-phenylphenyl)carbazol-3-yl]-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene
• SMILES: c1ccc(-c2cccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)Sc5cccc7c5c-6cc5c7c6ccccc6n5-c5ccccc5)ccc43)c2)cc1
• InChI: InChI=1S/C52H32N2S/c1-3-13-33(14-4-1)34-15-11-18-38(29-34)54-45-22-9-7-19-39(45)43-30-35(26-28-47(43)54)36-25-27-40-44-32-48-51(42-21-12-24-49(52(42)44)55-50(40)31-36)41-20-8-10-23-46(41)53(48)37-16-5-2-6-17-37/h1-32H
• InChIKey: XSMJLAFNVWWSMP-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 21-phenyl-5-[9-(3-phenylphenyl)carbazol-3-yl]-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene?

The IUPAC name of 21-phenyl-5-[9-(3-phenylphenyl)carbazol-3-yl]-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene (CID 167137882) is 21-phenyl-5-[9-(3-phenylphenyl)carbazol-3-yl]-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene.

What is the SMILES notation for 21-phenyl-5-[9-(3-phenylphenyl)carbazol-3-yl]-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene?

The canonical SMILES for 21-phenyl-5-[9-(3-phenylphenyl)carbazol-3-yl]-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene is c1ccc(-c2cccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)Sc5cccc7c5c-6cc5c7c6ccccc6n5-c5ccccc5)ccc43)c2)cc1.

What is the InChIKey of 21-phenyl-5-[9-(3-phenylphenyl)carbazol-3-yl]-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene?

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

What are the key properties of 21-phenyl-5-[9-(3-phenylphenyl)carbazol-3-yl]-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene?

21-phenyl-5-[9-(3-phenylphenyl)carbazol-3-yl]-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-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 21-phenyl-5-[9-(3-phenylphenyl)carbazol-3-yl]-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene is sourced from PubChem (CID 167137882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).