5'-(9-phenylcarbazol-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]

C55H33N3S — CID 134351716

About 5'-(9-phenylcarbazol-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]

5'-(9-phenylcarbazol-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole] (PubChem CID 134351716) has the molecular formula C55H33N3S and a molecular weight of 767.96 g/mol. Its IUPAC name is 5'-(9-phenylcarbazol-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole].

Molecular Properties

• Compound Name: 5'-(9-phenylcarbazol-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]
• PubChem CID: 134351716
• Molecular Formula: C55H33N3S
• Molecular Weight: 767.96 g/mol
• Exact Mass: 767.24
• IUPAC Name: 5'-(9-phenylcarbazol-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]
• SMILES: c1ccc(-n2c3ccccc3c3ccc(-n4c5ccccc5c5c6c(ccc54)C4(c5ccccc5S6)c5ccccc5-n5c6ccccc6c6cccc4c65)cc32)cc1
• InChI: InChI=1S/C55H33N3S/c1-2-15-34(16-3-1)56-45-24-9-4-17-36(45)38-30-29-35(33-50(38)56)57-47-26-11-6-19-40(47)52-49(57)32-31-44-54(52)59-51-28-13-8-22-42(51)55(44)41-21-7-12-27-48(41)58-46-25-10-5-18-37(46)39-20-14-23-43(55)53(39)58/h1-33H
• InChIKey: QGCRLSRWQKEURZ-UHFFFAOYSA-N
• XLogP: 14.14
• TPSA: 14.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.96
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5'-(9-phenylcarbazol-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]?

The IUPAC name of 5'-(9-phenylcarbazol-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole] (CID 134351716) is 5'-(9-phenylcarbazol-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole].

What is the SMILES notation for 5'-(9-phenylcarbazol-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]?

The canonical SMILES for 5'-(9-phenylcarbazol-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole] is c1ccc(-n2c3ccccc3c3ccc(-n4c5ccccc5c5c6c(ccc54)C4(c5ccccc5S6)c5ccccc5-n5c6ccccc6c6cccc4c65)cc32)cc1.

What is the InChIKey of 5'-(9-phenylcarbazol-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]?

The InChIKey is QGCRLSRWQKEURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3S/c1-2-15-34(16-3-1)56-45-24-9-4-17-36(45)38-30-29-35(33-50(38)56)57-47-26-11-6-19-40(47)52-49(57)32-31-44-54(52)59-51-28-13-8-22-42(51)55(44)41-21-7-12-27-48(41)58-46-25-10-5-18-37(46)39-20-14-23-43(55)53(39)58/h1-33H.

What are the key properties of 5'-(9-phenylcarbazol-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]?

5'-(9-phenylcarbazol-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole] has a molecular weight of 767.96 g/mol, XLogP of 14.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-(9-phenylcarbazol-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole] is sourced from PubChem (CID 134351716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).