2,9-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-4,7-diphenylbenzo[h]quinoline

C85H55N3 — CID 118528083

About 2,9-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-4,7-diphenylbenzo[h]quinoline

2,9-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-4,7-diphenylbenzo[h]quinoline (PubChem CID 118528083) has the molecular formula C85H55N3 and a molecular weight of 1118.40 g/mol. Its IUPAC name is 2,9-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-4,7-diphenylbenzo[h]quinoline.

Molecular Properties

• Compound Name: 2,9-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-4,7-diphenylbenzo[h]quinoline
• PubChem CID: 118528083
• Molecular Formula: C85H55N3
• Molecular Weight: 1118.40 g/mol
• Exact Mass: 1117.44
• IUPAC Name: 2,9-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-4,7-diphenylbenzo[h]quinoline
• SMILES: c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cccc(-c3cc(-c4ccccc4)c4ccc5c(-c6ccccc6)cc(-c6cccc(-n7c8ccc(-c9ccccc9)cc8c8cc(-c9ccccc9)ccc87)c6)nc5c4c3)c2)cc1
• InChI: InChI=1S/C85H55N3/c1-7-21-56(22-8-1)63-37-43-81-75(49-63)76-50-64(57-23-9-2-10-24-57)38-44-82(76)87(81)69-35-19-33-62(47-69)68-53-73(60-29-15-5-16-30-60)71-41-42-72-74(61-31-17-6-18-32-61)55-80(86-85(72)79(71)54-68)67-34-20-36-70(48-67)88-83-45-39-65(58-25-11-3-12-26-58)51-77(83)78-52-66(40-46-84(78)88)59-27-13-4-14-28-59/h1-55H
• InChIKey: WKYWGPJVPCLWBQ-UHFFFAOYSA-N
• XLogP: 22.92
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1118.40
LogP ≤ 5	22.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,9-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-4,7-diphenylbenzo[h]quinoline?

The IUPAC name of 2,9-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-4,7-diphenylbenzo[h]quinoline (CID 118528083) is 2,9-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-4,7-diphenylbenzo[h]quinoline.

What is the SMILES notation for 2,9-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-4,7-diphenylbenzo[h]quinoline?

The canonical SMILES for 2,9-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-4,7-diphenylbenzo[h]quinoline is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cccc(-c3cc(-c4ccccc4)c4ccc5c(-c6ccccc6)cc(-c6cccc(-n7c8ccc(-c9ccccc9)cc8c8cc(-c9ccccc9)ccc87)c6)nc5c4c3)c2)cc1.

What is the InChIKey of 2,9-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-4,7-diphenylbenzo[h]quinoline?

The InChIKey is WKYWGPJVPCLWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H55N3/c1-7-21-56(22-8-1)63-37-43-81-75(49-63)76-50-64(57-23-9-2-10-24-57)38-44-82(76)87(81)69-35-19-33-62(47-69)68-53-73(60-29-15-5-16-30-60)71-41-42-72-74(61-31-17-6-18-32-61)55-80(86-85(72)79(71)54-68)67-34-20-36-70(48-67)88-83-45-39-65(58-25-11-3-12-26-58)51-77(83)78-52-66(40-46-84(78)88)59-27-13-4-14-28-59/h1-55H.

What are the key properties of 2,9-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-4,7-diphenylbenzo[h]quinoline?

2,9-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-4,7-diphenylbenzo[h]quinoline has a molecular weight of 1118.40 g/mol, XLogP of 22.92, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,9-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-4,7-diphenylbenzo[h]quinoline is sourced from PubChem (CID 118528083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).