4-N,9-N-bis(4-bromophenyl)-4-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7-phenylbenzo[g]carbazole-4,9-diamine

C86H77Br2N5 — CID 129037843

About 4-N,9-N-bis(4-bromophenyl)-4-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7-phenylbenzo[g]carbazole-4,9-diamine

4-N,9-N-bis(4-bromophenyl)-4-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7-phenylbenzo[g]carbazole-4,9-diamine (PubChem CID 129037843) has the molecular formula C86H77Br2N5 and a molecular weight of 1340.40 g/mol. Its IUPAC name is 4-N,9-N-bis(4-bromophenyl)-4-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7-phenylbenzo[g]carbazole-4,9-diamine.

Molecular Properties

• Compound Name: 4-N,9-N-bis(4-bromophenyl)-4-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7-phenylbenzo[g]carbazole-4,9-diamine
• PubChem CID: 129037843
• Molecular Formula: C86H77Br2N5
• Molecular Weight: 1340.40 g/mol
• Exact Mass: 1337.45
• IUPAC Name: 4-N,9-N-bis(4-bromophenyl)-4-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7-phenylbenzo[g]carbazole-4,9-diamine
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(N(c2ccc(Br)cc2)c2ccc3c4c5cccc(N(c6ccc(Br)cc6)c6cccc(-n7c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)ccc87)c6)c5ccc4n(-c4ccccc4)c3c2)c1
• InChI: InChI=1S/C86H77Br2N5/c1-83(2,3)54-27-42-76-71(47-54)72-48-55(84(4,5)6)28-43-77(72)92(76)65-23-16-21-63(51-65)89(61-35-31-58(87)32-36-61)67-39-40-70-81(53-67)91(60-19-14-13-15-20-60)80-46-41-68-69(82(70)80)25-18-26-75(68)90(62-37-33-59(88)34-38-62)64-22-17-24-66(52-64)93-78-44-29-56(85(7,8)9)49-73(78)74-50-57(86(10,11)12)30-45-79(74)93/h13-53H,1-12H3
• InChIKey: MUFUFIIQIYGECF-UHFFFAOYSA-N
• XLogP: 25.79
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1340.40
LogP ≤ 5	25.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-N,9-N-bis(4-bromophenyl)-4-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7-phenylbenzo[g]carbazole-4,9-diamine?

The IUPAC name of 4-N,9-N-bis(4-bromophenyl)-4-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7-phenylbenzo[g]carbazole-4,9-diamine (CID 129037843) is 4-N,9-N-bis(4-bromophenyl)-4-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7-phenylbenzo[g]carbazole-4,9-diamine.

What is the SMILES notation for 4-N,9-N-bis(4-bromophenyl)-4-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7-phenylbenzo[g]carbazole-4,9-diamine?

The canonical SMILES for 4-N,9-N-bis(4-bromophenyl)-4-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7-phenylbenzo[g]carbazole-4,9-diamine is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(N(c2ccc(Br)cc2)c2ccc3c4c5cccc(N(c6ccc(Br)cc6)c6cccc(-n7c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)ccc87)c6)c5ccc4n(-c4ccccc4)c3c2)c1.

What is the InChIKey of 4-N,9-N-bis(4-bromophenyl)-4-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7-phenylbenzo[g]carbazole-4,9-diamine?

The InChIKey is MUFUFIIQIYGECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H77Br2N5/c1-83(2,3)54-27-42-76-71(47-54)72-48-55(84(4,5)6)28-43-77(72)92(76)65-23-16-21-63(51-65)89(61-35-31-58(87)32-36-61)67-39-40-70-81(53-67)91(60-19-14-13-15-20-60)80-46-41-68-69(82(70)80)25-18-26-75(68)90(62-37-33-59(88)34-38-62)64-22-17-24-66(52-64)93-78-44-29-56(85(7,8)9)49-73(78)74-50-57(86(10,11)12)30-45-79(74)93/h13-53H,1-12H3.

What are the key properties of 4-N,9-N-bis(4-bromophenyl)-4-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7-phenylbenzo[g]carbazole-4,9-diamine?

4-N,9-N-bis(4-bromophenyl)-4-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7-phenylbenzo[g]carbazole-4,9-diamine has a molecular weight of 1340.40 g/mol, XLogP of 25.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,9-N-bis(4-bromophenyl)-4-N,9-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-7-phenylbenzo[g]carbazole-4,9-diamine is sourced from PubChem (CID 129037843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).