2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-spiro[[1]benzosilolo[2,3-c]pyridine-9,5'-benzo[b][1]benzosilole]-3-ylbenzonitrile

C102H62N6Si — CID 153434991

About 2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-spiro[[1]benzosilolo[2,3-c]pyridine-9,5'-benzo[b][1]benzosilole]-3-ylbenzonitrile

2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-spiro[[1]benzosilolo[2,3-c]pyridine-9,5'-benzo[b][1]benzosilole]-3-ylbenzonitrile (PubChem CID 153434991) has the molecular formula C102H62N6Si and a molecular weight of 1399.75 g/mol. Its IUPAC name is 2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-spiro[[1]benzosilolo[2,3-c]pyridine-9,5'-benzo[b][1]benzosilole]-3-ylbenzonitrile.

Molecular Properties

• Compound Name: 2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-spiro[[1]benzosilolo[2,3-c]pyridine-9,5'-benzo[b][1]benzosilole]-3-ylbenzonitrile
• PubChem CID: 153434991
• Molecular Formula: C102H62N6Si
• Molecular Weight: 1399.75 g/mol
• Exact Mass: 1398.48
• IUPAC Name: 2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-spiro[[1]benzosilolo[2,3-c]pyridine-9,5'-benzo[b][1]benzosilole]-3-ylbenzonitrile
• SMILES: N#Cc1c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-c2cc3c(cn2)[Si]2(c4ccccc4-c4ccccc42)c2ccccc2-3)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1-n1c2ccccc2c2cc(-c3ccccc3)ccc21
• InChI: InChI=1S/C102H62N6Si/c103-62-84-99(105-86-42-20-13-35-72(86)79-57-68(49-53-90(79)105)64-27-5-1-6-28-64)101(107-88-44-22-15-37-74(88)81-59-70(51-55-92(81)107)66-31-9-3-10-32-66)98(85-61-83-78-41-19-26-48-96(78)109(97(83)63-104-85)94-46-24-17-39-76(94)77-40-18-25-47-95(77)109)102(108-89-45-23-16-38-75(89)82-60-71(52-56-93(82)108)67-33-11-4-12-34-67)100(84)106-87-43-21-14-36-73(87)80-58-69(50-54-91(80)106)65-29-7-2-8-30-65/h1-61,63H
• InChIKey: YOHCIZFUGYRECM-UHFFFAOYSA-N
• XLogP: 23.01
• TPSA: 56.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1399.75
LogP ≤ 5	23.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-spiro[[1]benzosilolo[2,3-c]pyridine-9,5'-benzo[b][1]benzosilole]-3-ylbenzonitrile?

The IUPAC name of 2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-spiro[[1]benzosilolo[2,3-c]pyridine-9,5'-benzo[b][1]benzosilole]-3-ylbenzonitrile (CID 153434991) is 2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-spiro[[1]benzosilolo[2,3-c]pyridine-9,5'-benzo[b][1]benzosilole]-3-ylbenzonitrile.

What is the SMILES notation for 2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-spiro[[1]benzosilolo[2,3-c]pyridine-9,5'-benzo[b][1]benzosilole]-3-ylbenzonitrile?

The canonical SMILES for 2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-spiro[[1]benzosilolo[2,3-c]pyridine-9,5'-benzo[b][1]benzosilole]-3-ylbenzonitrile is N#Cc1c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-c2cc3c(cn2)[Si]2(c4ccccc4-c4ccccc42)c2ccccc2-3)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1-n1c2ccccc2c2cc(-c3ccccc3)ccc21.

What is the InChIKey of 2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-spiro[[1]benzosilolo[2,3-c]pyridine-9,5'-benzo[b][1]benzosilole]-3-ylbenzonitrile?

The InChIKey is YOHCIZFUGYRECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H62N6Si/c103-62-84-99(105-86-42-20-13-35-72(86)79-57-68(49-53-90(79)105)64-27-5-1-6-28-64)101(107-88-44-22-15-37-74(88)81-59-70(51-55-92(81)107)66-31-9-3-10-32-66)98(85-61-83-78-41-19-26-48-96(78)109(97(83)63-104-85)94-46-24-17-39-76(94)77-40-18-25-47-95(77)109)102(108-89-45-23-16-38-75(89)82-60-71(52-56-93(82)108)67-33-11-4-12-34-67)100(84)106-87-43-21-14-36-73(87)80-58-69(50-54-91(80)106)65-29-7-2-8-30-65/h1-61,63H.

What are the key properties of 2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-spiro[[1]benzosilolo[2,3-c]pyridine-9,5'-benzo[b][1]benzosilole]-3-ylbenzonitrile?

2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-spiro[[1]benzosilolo[2,3-c]pyridine-9,5'-benzo[b][1]benzosilole]-3-ylbenzonitrile has a molecular weight of 1399.75 g/mol, XLogP of 23.01, 9 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-phenylcarbazol-9-yl)-4-spiro[[1]benzosilolo[2,3-c]pyridine-9,5'-benzo[b][1]benzosilole]-3-ylbenzonitrile is sourced from PubChem (CID 153434991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).