2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-7'-ylbenzonitrile

C87H62N6 — CID 139507200

About 2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-7'-ylbenzonitrile

2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-7'-ylbenzonitrile (PubChem CID 139507200) has the molecular formula C87H62N6 and a molecular weight of 1191.49 g/mol. Its IUPAC name is 2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-7'-ylbenzonitrile.

Molecular Properties

• Compound Name: 2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-7'-ylbenzonitrile
• PubChem CID: 139507200
• Molecular Formula: C87H62N6
• Molecular Weight: 1191.49 g/mol
• Exact Mass: 1190.50
• IUPAC Name: 2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-7'-ylbenzonitrile
• SMILES: Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccncc2-3)c1-n1c2ccc(C)cc2c2cc(C)ccc21
• InChI: InChI=1S/C87H62N6/c1-48-17-27-74-60(37-48)61-38-49(2)18-28-75(61)90(74)83-68(46-88)84(91-76-29-19-50(3)39-62(76)63-40-51(4)20-30-77(63)91)86(93-80-33-23-54(7)43-66(80)67-44-55(8)24-34-81(67)93)82(85(83)92-78-31-21-52(5)41-64(78)65-42-53(6)22-32-79(65)92)56-25-26-59-69-47-89-36-35-72(69)87(73(59)45-56)70-15-11-9-13-57(70)58-14-10-12-16-71(58)87/h9-45,47H,1-8H3
• InChIKey: SNYXYOJAFXWSRM-UHFFFAOYSA-N
• XLogP: 21.82
• TPSA: 56.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1191.49
LogP ≤ 5	21.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-7'-ylbenzonitrile?

The IUPAC name of 2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-7'-ylbenzonitrile (CID 139507200) is 2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-7'-ylbenzonitrile.

What is the SMILES notation for 2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-7'-ylbenzonitrile?

The canonical SMILES for 2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-7'-ylbenzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccncc2-3)c1-n1c2ccc(C)cc2c2cc(C)ccc21.

What is the InChIKey of 2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-7'-ylbenzonitrile?

The InChIKey is SNYXYOJAFXWSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H62N6/c1-48-17-27-74-60(37-48)61-38-49(2)18-28-75(61)90(74)83-68(46-88)84(91-76-29-19-50(3)39-62(76)63-40-51(4)20-30-77(63)91)86(93-80-33-23-54(7)43-66(80)67-44-55(8)24-34-81(67)93)82(85(83)92-78-31-21-52(5)41-64(78)65-42-53(6)22-32-79(65)92)56-25-26-59-69-47-89-36-35-72(69)87(73(59)45-56)70-15-11-9-13-57(70)58-14-10-12-16-71(58)87/h9-45,47H,1-8H3.

What are the key properties of 2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-7'-ylbenzonitrile?

2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-7'-ylbenzonitrile has a molecular weight of 1191.49 g/mol, XLogP of 21.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-7'-ylbenzonitrile is sourced from PubChem (CID 139507200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).