9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N,7-N-bis(4-hexyl-2,6-dimethylphenyl)-2-N,7-N-diphenylfluorene-2,7-diamine

C69H72N2 — CID 118048522

About 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N,7-N-bis(4-hexyl-2,6-dimethylphenyl)-2-N,7-N-diphenylfluorene-2,7-diamine

9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N,7-N-bis(4-hexyl-2,6-dimethylphenyl)-2-N,7-N-diphenylfluorene-2,7-diamine (PubChem CID 118048522) has the molecular formula C69H72N2 and a molecular weight of 929.35 g/mol. Its IUPAC name is 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N,7-N-bis(4-hexyl-2,6-dimethylphenyl)-2-N,7-N-diphenylfluorene-2,7-diamine.

Molecular Properties

• Compound Name: 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N,7-N-bis(4-hexyl-2,6-dimethylphenyl)-2-N,7-N-diphenylfluorene-2,7-diamine
• PubChem CID: 118048522
• Molecular Formula: C69H72N2
• Molecular Weight: 929.35 g/mol
• Exact Mass: 928.57
• IUPAC Name: 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N,7-N-bis(4-hexyl-2,6-dimethylphenyl)-2-N,7-N-diphenylfluorene-2,7-diamine
• SMILES: CCCCCCc1cc(C)c(N(c2ccccc2)c2ccc3c(c2)C(c2ccc4c(c2)CC4)(c2ccc4c(c2)CC4)c2cc(N(c4ccccc4)c4c(C)cc(CCCCCC)cc4C)ccc2-3)c(C)c1
• InChI: InChI=1S/C69H72N2/c1-7-9-11-15-21-51-39-47(3)67(48(4)40-51)70(59-23-17-13-18-24-59)61-35-37-63-64-38-36-62(71(60-25-19-14-20-26-60)68-49(5)41-52(42-50(68)6)22-16-12-10-8-2)46-66(64)69(65(63)45-61,57-33-31-53-27-29-55(53)43-57)58-34-32-54-28-30-56(54)44-58/h13-14,17-20,23-26,31-46H,7-12,15-16,21-22,27-30H2,1-6H3
• InChIKey: QKEQLYUYAJDZAY-UHFFFAOYSA-N
• XLogP: 18.67
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.35
LogP ≤ 5	18.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N,7-N-bis(4-hexyl-2,6-dimethylphenyl)-2-N,7-N-diphenylfluorene-2,7-diamine?

The IUPAC name of 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N,7-N-bis(4-hexyl-2,6-dimethylphenyl)-2-N,7-N-diphenylfluorene-2,7-diamine (CID 118048522) is 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N,7-N-bis(4-hexyl-2,6-dimethylphenyl)-2-N,7-N-diphenylfluorene-2,7-diamine.

What is the SMILES notation for 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N,7-N-bis(4-hexyl-2,6-dimethylphenyl)-2-N,7-N-diphenylfluorene-2,7-diamine?

The canonical SMILES for 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N,7-N-bis(4-hexyl-2,6-dimethylphenyl)-2-N,7-N-diphenylfluorene-2,7-diamine is CCCCCCc1cc(C)c(N(c2ccccc2)c2ccc3c(c2)C(c2ccc4c(c2)CC4)(c2ccc4c(c2)CC4)c2cc(N(c4ccccc4)c4c(C)cc(CCCCCC)cc4C)ccc2-3)c(C)c1.

What is the InChIKey of 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N,7-N-bis(4-hexyl-2,6-dimethylphenyl)-2-N,7-N-diphenylfluorene-2,7-diamine?

The InChIKey is QKEQLYUYAJDZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H72N2/c1-7-9-11-15-21-51-39-47(3)67(48(4)40-51)70(59-23-17-13-18-24-59)61-35-37-63-64-38-36-62(71(60-25-19-14-20-26-60)68-49(5)41-52(42-50(68)6)22-16-12-10-8-2)46-66(64)69(65(63)45-61,57-33-31-53-27-29-55(53)43-57)58-34-32-54-28-30-56(54)44-58/h13-14,17-20,23-26,31-46H,7-12,15-16,21-22,27-30H2,1-6H3.

What are the key properties of 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N,7-N-bis(4-hexyl-2,6-dimethylphenyl)-2-N,7-N-diphenylfluorene-2,7-diamine?

9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N,7-N-bis(4-hexyl-2,6-dimethylphenyl)-2-N,7-N-diphenylfluorene-2,7-diamine has a molecular weight of 929.35 g/mol, XLogP of 18.67, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N,7-N-bis(4-hexyl-2,6-dimethylphenyl)-2-N,7-N-diphenylfluorene-2,7-diamine is sourced from PubChem (CID 118048522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).