N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6,6,12,12-tetrahexyl-8-methyl-N-phenylindeno[1,2-b]fluoren-2-amine

C65H79N — CID 71009487

About N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6,6,12,12-tetrahexyl-8-methyl-N-phenylindeno[1,2-b]fluoren-2-amine

N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6,6,12,12-tetrahexyl-8-methyl-N-phenylindeno[1,2-b]fluoren-2-amine (PubChem CID 71009487) has the molecular formula C65H79N and a molecular weight of 874.35 g/mol. Its IUPAC name is N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6,6,12,12-tetrahexyl-8-methyl-N-phenylindeno[1,2-b]fluoren-2-amine.

Molecular Properties

• Compound Name: N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6,6,12,12-tetrahexyl-8-methyl-N-phenylindeno[1,2-b]fluoren-2-amine
• PubChem CID: 71009487
• Molecular Formula: C65H79N
• Molecular Weight: 874.35 g/mol
• Exact Mass: 873.62
• IUPAC Name: N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6,6,12,12-tetrahexyl-8-methyl-N-phenylindeno[1,2-b]fluoren-2-amine
• SMILES: CCCCCCC1(CCCCCC)c2cc(C)ccc2-c2cc3c(cc21)-c1ccc(N(c2ccccc2)c2cccc(-c4ccc5c(c4)CC5)c2)cc1C3(CCCCCC)CCCCCC
• InChI: InChI=1S/C65H79N/c1-6-10-14-21-38-64(39-22-15-11-7-2)60-42-48(5)30-36-56(60)58-46-63-59(47-62(58)64)57-37-35-55(45-61(57)65(63,40-23-16-12-8-3)41-24-17-13-9-4)66(53-27-19-18-20-28-53)54-29-25-26-50(44-54)52-34-32-49-31-33-51(49)43-52/h18-20,25-30,32,34-37,42-47H,6-17,21-24,31,33,38-41H2,1-5H3
• InChIKey: IKAXWARYKHAOJP-UHFFFAOYSA-N
• XLogP: 19.65
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.35
LogP ≤ 5	19.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6,6,12,12-tetrahexyl-8-methyl-N-phenylindeno[1,2-b]fluoren-2-amine?

The IUPAC name of N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6,6,12,12-tetrahexyl-8-methyl-N-phenylindeno[1,2-b]fluoren-2-amine (CID 71009487) is N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6,6,12,12-tetrahexyl-8-methyl-N-phenylindeno[1,2-b]fluoren-2-amine.

What is the SMILES notation for N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6,6,12,12-tetrahexyl-8-methyl-N-phenylindeno[1,2-b]fluoren-2-amine?

The canonical SMILES for N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6,6,12,12-tetrahexyl-8-methyl-N-phenylindeno[1,2-b]fluoren-2-amine is CCCCCCC1(CCCCCC)c2cc(C)ccc2-c2cc3c(cc21)-c1ccc(N(c2ccccc2)c2cccc(-c4ccc5c(c4)CC5)c2)cc1C3(CCCCCC)CCCCCC.

What is the InChIKey of N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6,6,12,12-tetrahexyl-8-methyl-N-phenylindeno[1,2-b]fluoren-2-amine?

The InChIKey is IKAXWARYKHAOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H79N/c1-6-10-14-21-38-64(39-22-15-11-7-2)60-42-48(5)30-36-56(60)58-46-63-59(47-62(58)64)57-37-35-55(45-61(57)65(63,40-23-16-12-8-3)41-24-17-13-9-4)66(53-27-19-18-20-28-53)54-29-25-26-50(44-54)52-34-32-49-31-33-51(49)43-52/h18-20,25-30,32,34-37,42-47H,6-17,21-24,31,33,38-41H2,1-5H3.

What are the key properties of N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6,6,12,12-tetrahexyl-8-methyl-N-phenylindeno[1,2-b]fluoren-2-amine?

N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6,6,12,12-tetrahexyl-8-methyl-N-phenylindeno[1,2-b]fluoren-2-amine has a molecular weight of 874.35 g/mol, XLogP of 19.65, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6,6,12,12-tetrahexyl-8-methyl-N-phenylindeno[1,2-b]fluoren-2-amine is sourced from PubChem (CID 71009487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).