3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-bis(9,9-dimethylfluoren-2-yl)-5-phenylbenzo[b]carbazole-3,8-diamine

C72H65N3 — CID 139573299

About 3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-bis(9,9-dimethylfluoren-2-yl)-5-phenylbenzo[b]carbazole-3,8-diamine

3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-bis(9,9-dimethylfluoren-2-yl)-5-phenylbenzo[b]carbazole-3,8-diamine (PubChem CID 139573299) has the molecular formula C72H65N3 and a molecular weight of 972.33 g/mol. Its IUPAC name is 3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-bis(9,9-dimethylfluoren-2-yl)-5-phenylbenzo[b]carbazole-3,8-diamine.

Molecular Properties

• Compound Name: 3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-bis(9,9-dimethylfluoren-2-yl)-5-phenylbenzo[b]carbazole-3,8-diamine
• PubChem CID: 139573299
• Molecular Formula: C72H65N3
• Molecular Weight: 972.33 g/mol
• Exact Mass: 971.52
• IUPAC Name: 3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-bis(9,9-dimethylfluoren-2-yl)-5-phenylbenzo[b]carbazole-3,8-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3cc4c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5n(-c5ccccc5)c4cc3c2)cc1
• InChI: InChI=1S/C72H65N3/c1-69(2,3)48-25-30-51(31-26-48)73(54-34-37-59-57-20-14-16-22-63(57)71(7,8)65(59)43-54)53-29-24-46-41-62-61-39-36-56(45-68(61)75(50-18-12-11-13-19-50)67(62)42-47(46)40-53)74(52-32-27-49(28-33-52)70(4,5)6)55-35-38-60-58-21-15-17-23-64(58)72(9,10)66(60)44-55/h11-45H,1-10H3
• InChIKey: OFGNASHPZLMXIS-UHFFFAOYSA-N
• XLogP: 20.08
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.33
LogP ≤ 5	20.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-bis(9,9-dimethylfluoren-2-yl)-5-phenylbenzo[b]carbazole-3,8-diamine?

The IUPAC name of 3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-bis(9,9-dimethylfluoren-2-yl)-5-phenylbenzo[b]carbazole-3,8-diamine (CID 139573299) is 3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-bis(9,9-dimethylfluoren-2-yl)-5-phenylbenzo[b]carbazole-3,8-diamine.

What is the SMILES notation for 3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-bis(9,9-dimethylfluoren-2-yl)-5-phenylbenzo[b]carbazole-3,8-diamine?

The canonical SMILES for 3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-bis(9,9-dimethylfluoren-2-yl)-5-phenylbenzo[b]carbazole-3,8-diamine is CC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3cc4c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5n(-c5ccccc5)c4cc3c2)cc1.

What is the InChIKey of 3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-bis(9,9-dimethylfluoren-2-yl)-5-phenylbenzo[b]carbazole-3,8-diamine?

The InChIKey is OFGNASHPZLMXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H65N3/c1-69(2,3)48-25-30-51(31-26-48)73(54-34-37-59-57-20-14-16-22-63(57)71(7,8)65(59)43-54)53-29-24-46-41-62-61-39-36-56(45-68(61)75(50-18-12-11-13-19-50)67(62)42-47(46)40-53)74(52-32-27-49(28-33-52)70(4,5)6)55-35-38-60-58-21-15-17-23-64(58)72(9,10)66(60)44-55/h11-45H,1-10H3.

What are the key properties of 3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-bis(9,9-dimethylfluoren-2-yl)-5-phenylbenzo[b]carbazole-3,8-diamine?

3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-bis(9,9-dimethylfluoren-2-yl)-5-phenylbenzo[b]carbazole-3,8-diamine has a molecular weight of 972.33 g/mol, XLogP of 20.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-bis(9,9-dimethylfluoren-2-yl)-5-phenylbenzo[b]carbazole-3,8-diamine is sourced from PubChem (CID 139573299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).