[3-[3,8-ditert-butyl-11-(9-phenylcarbazol-3-yl)indolo[2,3-a]carbazol-12-yl]phenyl]-[3-[2,9-ditert-butyl-5-(9-phenylcarbazol-3-yl)indolo[3,2-c]carbazol-12-yl]phenyl]-(2,4,6-trimethylphenyl)borane

C109H95BN6 — CID 161458348

About [3-[3,8-ditert-butyl-11-(9-phenylcarbazol-3-yl)indolo[2,3-a]carbazol-12-yl]phenyl]-[3-[2,9-ditert-butyl-5-(9-phenylcarbazol-3-yl)indolo[3,2-c]carbazol-12-yl]phenyl]-(2,4,6-trimethylphenyl)borane

[3-[3,8-ditert-butyl-11-(9-phenylcarbazol-3-yl)indolo[2,3-a]carbazol-12-yl]phenyl]-[3-[2,9-ditert-butyl-5-(9-phenylcarbazol-3-yl)indolo[3,2-c]carbazol-12-yl]phenyl]-(2,4,6-trimethylphenyl)borane (PubChem CID 161458348) has the molecular formula C109H95BN6 and a molecular weight of 1499.81 g/mol. Its IUPAC name is [3-[3,8-ditert-butyl-11-(9-phenylcarbazol-3-yl)indolo[2,3-a]carbazol-12-yl]phenyl]-[3-[2,9-ditert-butyl-5-(9-phenylcarbazol-3-yl)indolo[3,2-c]carbazol-12-yl]phenyl]-(2,4,6-trimethylphenyl)borane.

Molecular Properties

• Compound Name: [3-[3,8-ditert-butyl-11-(9-phenylcarbazol-3-yl)indolo[2,3-a]carbazol-12-yl]phenyl]-[3-[2,9-ditert-butyl-5-(9-phenylcarbazol-3-yl)indolo[3,2-c]carbazol-12-yl]phenyl]-(2,4,6-trimethylphenyl)borane
• PubChem CID: 161458348
• Molecular Formula: C109H95BN6
• Molecular Weight: 1499.81 g/mol
• Exact Mass: 1498.77
• IUPAC Name: [3-[3,8-ditert-butyl-11-(9-phenylcarbazol-3-yl)indolo[2,3-a]carbazol-12-yl]phenyl]-[3-[2,9-ditert-butyl-5-(9-phenylcarbazol-3-yl)indolo[3,2-c]carbazol-12-yl]phenyl]-(2,4,6-trimethylphenyl)borane
• SMILES: Cc1cc(C)c(B(c2cccc(-n3c4ccc(C(C)(C)C)cc4c4ccc5c(c6cc(C(C)(C)C)ccc6n5-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c43)c2)c2cccc(-n3c4ccc(C(C)(C)C)cc4c4ccc5c6cc(C(C)(C)C)ccc6n(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c5c43)c2)c(C)c1
• InChI: InChI=1S/C109H95BN6/c1-66-56-67(2)102(68(3)57-66)110(73-28-26-34-77(62-73)114-96-49-40-69(106(4,5)6)58-86(96)83-48-55-100-101(103(83)114)91-61-72(109(13,14)15)43-52-99(91)113(100)79-44-53-94-89(64-79)81-36-22-24-38-92(81)111(94)75-30-18-16-19-31-75)74-29-27-35-78(63-74)115-97-50-41-70(107(7,8)9)59-87(97)84-46-47-85-88-60-71(108(10,11)12)42-51-98(88)116(105(85)104(84)115)80-45-54-95-90(65-80)82-37-23-25-39-93(82)112(95)76-32-20-17-21-33-76/h16-65H,1-15H3
• InChIKey: YRESVXDHQDSAQI-UHFFFAOYSA-N
• XLogP: 26.90
• TPSA: 29.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1499.81
LogP ≤ 5	26.90
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 [3-[3,8-ditert-butyl-11-(9-phenylcarbazol-3-yl)indolo[2,3-a]carbazol-12-yl]phenyl]-[3-[2,9-ditert-butyl-5-(9-phenylcarbazol-3-yl)indolo[3,2-c]carbazol-12-yl]phenyl]-(2,4,6-trimethylphenyl)borane?

The IUPAC name of [3-[3,8-ditert-butyl-11-(9-phenylcarbazol-3-yl)indolo[2,3-a]carbazol-12-yl]phenyl]-[3-[2,9-ditert-butyl-5-(9-phenylcarbazol-3-yl)indolo[3,2-c]carbazol-12-yl]phenyl]-(2,4,6-trimethylphenyl)borane (CID 161458348) is [3-[3,8-ditert-butyl-11-(9-phenylcarbazol-3-yl)indolo[2,3-a]carbazol-12-yl]phenyl]-[3-[2,9-ditert-butyl-5-(9-phenylcarbazol-3-yl)indolo[3,2-c]carbazol-12-yl]phenyl]-(2,4,6-trimethylphenyl)borane.

What is the SMILES notation for [3-[3,8-ditert-butyl-11-(9-phenylcarbazol-3-yl)indolo[2,3-a]carbazol-12-yl]phenyl]-[3-[2,9-ditert-butyl-5-(9-phenylcarbazol-3-yl)indolo[3,2-c]carbazol-12-yl]phenyl]-(2,4,6-trimethylphenyl)borane?

The canonical SMILES for [3-[3,8-ditert-butyl-11-(9-phenylcarbazol-3-yl)indolo[2,3-a]carbazol-12-yl]phenyl]-[3-[2,9-ditert-butyl-5-(9-phenylcarbazol-3-yl)indolo[3,2-c]carbazol-12-yl]phenyl]-(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2cccc(-n3c4ccc(C(C)(C)C)cc4c4ccc5c(c6cc(C(C)(C)C)ccc6n5-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c43)c2)c2cccc(-n3c4ccc(C(C)(C)C)cc4c4ccc5c6cc(C(C)(C)C)ccc6n(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c5c43)c2)c(C)c1.

What is the InChIKey of [3-[3,8-ditert-butyl-11-(9-phenylcarbazol-3-yl)indolo[2,3-a]carbazol-12-yl]phenyl]-[3-[2,9-ditert-butyl-5-(9-phenylcarbazol-3-yl)indolo[3,2-c]carbazol-12-yl]phenyl]-(2,4,6-trimethylphenyl)borane?

The InChIKey is YRESVXDHQDSAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H95BN6/c1-66-56-67(2)102(68(3)57-66)110(73-28-26-34-77(62-73)114-96-49-40-69(106(4,5)6)58-86(96)83-48-55-100-101(103(83)114)91-61-72(109(13,14)15)43-52-99(91)113(100)79-44-53-94-89(64-79)81-36-22-24-38-92(81)111(94)75-30-18-16-19-31-75)74-29-27-35-78(63-74)115-97-50-41-70(107(7,8)9)59-87(97)84-46-47-85-88-60-71(108(10,11)12)42-51-98(88)116(105(85)104(84)115)80-45-54-95-90(65-80)82-37-23-25-39-93(82)112(95)76-32-20-17-21-33-76/h16-65H,1-15H3.

What are the key properties of [3-[3,8-ditert-butyl-11-(9-phenylcarbazol-3-yl)indolo[2,3-a]carbazol-12-yl]phenyl]-[3-[2,9-ditert-butyl-5-(9-phenylcarbazol-3-yl)indolo[3,2-c]carbazol-12-yl]phenyl]-(2,4,6-trimethylphenyl)borane?

[3-[3,8-ditert-butyl-11-(9-phenylcarbazol-3-yl)indolo[2,3-a]carbazol-12-yl]phenyl]-[3-[2,9-ditert-butyl-5-(9-phenylcarbazol-3-yl)indolo[3,2-c]carbazol-12-yl]phenyl]-(2,4,6-trimethylphenyl)borane has a molecular weight of 1499.81 g/mol, XLogP of 26.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3,8-ditert-butyl-11-(9-phenylcarbazol-3-yl)indolo[2,3-a]carbazol-12-yl]phenyl]-[3-[2,9-ditert-butyl-5-(9-phenylcarbazol-3-yl)indolo[3,2-c]carbazol-12-yl]phenyl]-(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 161458348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).