3-(1,1,2,2,3,3-hexamethyl-6-triphenylen-1-ylinden-5-yl)-6,9-diphenylcarbazole

C57H47N — CID 170567795

About 3-(1,1,2,2,3,3-hexamethyl-6-triphenylen-1-ylinden-5-yl)-6,9-diphenylcarbazole

3-(1,1,2,2,3,3-hexamethyl-6-triphenylen-1-ylinden-5-yl)-6,9-diphenylcarbazole (PubChem CID 170567795) has the molecular formula C57H47N and a molecular weight of 746.01 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3-hexamethyl-6-triphenylen-1-ylinden-5-yl)-6,9-diphenylcarbazole.

Molecular Properties

• Compound Name: 3-(1,1,2,2,3,3-hexamethyl-6-triphenylen-1-ylinden-5-yl)-6,9-diphenylcarbazole
• PubChem CID: 170567795
• Molecular Formula: C57H47N
• Molecular Weight: 746.01 g/mol
• Exact Mass: 745.37
• IUPAC Name: 3-(1,1,2,2,3,3-hexamethyl-6-triphenylen-1-ylinden-5-yl)-6,9-diphenylcarbazole
• SMILES: CC1(C)c2cc(-c3ccc4c(c3)c3cc(-c5ccccc5)ccc3n4-c3ccccc3)c(-c3cccc4c5ccccc5c5ccccc5c34)cc2C(C)(C)C1(C)C
• InChI: InChI=1S/C57H47N/c1-55(2)50-34-46(38-29-31-53-49(33-38)48-32-37(36-18-9-7-10-19-36)28-30-52(48)58(53)39-20-11-8-12-21-39)47(35-51(50)56(3,4)57(55,5)6)45-27-17-26-44-42-23-14-13-22-40(42)41-24-15-16-25-43(41)54(44)45/h7-35H,1-6H3
• InChIKey: YKJCKCUIJVOGMT-UHFFFAOYSA-N
• XLogP: 15.84
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.01
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3-hexamethyl-6-triphenylen-1-ylinden-5-yl)-6,9-diphenylcarbazole?

The IUPAC name of 3-(1,1,2,2,3,3-hexamethyl-6-triphenylen-1-ylinden-5-yl)-6,9-diphenylcarbazole (CID 170567795) is 3-(1,1,2,2,3,3-hexamethyl-6-triphenylen-1-ylinden-5-yl)-6,9-diphenylcarbazole.

What is the SMILES notation for 3-(1,1,2,2,3,3-hexamethyl-6-triphenylen-1-ylinden-5-yl)-6,9-diphenylcarbazole?

The canonical SMILES for 3-(1,1,2,2,3,3-hexamethyl-6-triphenylen-1-ylinden-5-yl)-6,9-diphenylcarbazole is CC1(C)c2cc(-c3ccc4c(c3)c3cc(-c5ccccc5)ccc3n4-c3ccccc3)c(-c3cccc4c5ccccc5c5ccccc5c34)cc2C(C)(C)C1(C)C.

What is the InChIKey of 3-(1,1,2,2,3,3-hexamethyl-6-triphenylen-1-ylinden-5-yl)-6,9-diphenylcarbazole?

The InChIKey is YKJCKCUIJVOGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H47N/c1-55(2)50-34-46(38-29-31-53-49(33-38)48-32-37(36-18-9-7-10-19-36)28-30-52(48)58(53)39-20-11-8-12-21-39)47(35-51(50)56(3,4)57(55,5)6)45-27-17-26-44-42-23-14-13-22-40(42)41-24-15-16-25-43(41)54(44)45/h7-35H,1-6H3.

What are the key properties of 3-(1,1,2,2,3,3-hexamethyl-6-triphenylen-1-ylinden-5-yl)-6,9-diphenylcarbazole?

3-(1,1,2,2,3,3-hexamethyl-6-triphenylen-1-ylinden-5-yl)-6,9-diphenylcarbazole has a molecular weight of 746.01 g/mol, XLogP of 15.84, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1,2,2,3,3-hexamethyl-6-triphenylen-1-ylinden-5-yl)-6,9-diphenylcarbazole is sourced from PubChem (CID 170567795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).