4-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)hexyl]-N-methyl-N-[4-[7-(4-methylphenyl)phenanthren-2-yl]phenyl]aniline

C48H45N — CID 58389489

About 4-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)hexyl]-N-methyl-N-[4-[7-(4-methylphenyl)phenanthren-2-yl]phenyl]aniline

4-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)hexyl]-N-methyl-N-[4-[7-(4-methylphenyl)phenanthren-2-yl]phenyl]aniline (PubChem CID 58389489) has the molecular formula C48H45N and a molecular weight of 635.90 g/mol. Its IUPAC name is 4-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)hexyl]-N-methyl-N-[4-[7-(4-methylphenyl)phenanthren-2-yl]phenyl]aniline.

Molecular Properties

• Compound Name: 4-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)hexyl]-N-methyl-N-[4-[7-(4-methylphenyl)phenanthren-2-yl]phenyl]aniline
• PubChem CID: 58389489
• Molecular Formula: C48H45N
• Molecular Weight: 635.90 g/mol
• Exact Mass: 635.36
• IUPAC Name: 4-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)hexyl]-N-methyl-N-[4-[7-(4-methylphenyl)phenanthren-2-yl]phenyl]aniline
• SMILES: Cc1ccc(-c2ccc3c(ccc4cc(-c5ccc(N(C)c6ccc(CCCCCCc7ccc8c(c7)CC8)cc6)cc5)ccc43)c2)cc1
• InChI: InChI=1S/C48H45N/c1-34-9-14-37(15-10-34)41-23-29-47-43(32-41)19-20-44-33-42(24-30-48(44)47)39-21-27-46(28-22-39)49(2)45-25-12-35(13-26-45)7-5-3-4-6-8-36-11-16-38-17-18-40(38)31-36/h9-16,19-33H,3-8,17-18H2,1-2H3
• InChIKey: FOQGIZHXBSOPBX-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.90
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)hexyl]-N-methyl-N-[4-[7-(4-methylphenyl)phenanthren-2-yl]phenyl]aniline?

The IUPAC name of 4-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)hexyl]-N-methyl-N-[4-[7-(4-methylphenyl)phenanthren-2-yl]phenyl]aniline (CID 58389489) is 4-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)hexyl]-N-methyl-N-[4-[7-(4-methylphenyl)phenanthren-2-yl]phenyl]aniline.

What is the SMILES notation for 4-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)hexyl]-N-methyl-N-[4-[7-(4-methylphenyl)phenanthren-2-yl]phenyl]aniline?

The canonical SMILES for 4-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)hexyl]-N-methyl-N-[4-[7-(4-methylphenyl)phenanthren-2-yl]phenyl]aniline is Cc1ccc(-c2ccc3c(ccc4cc(-c5ccc(N(C)c6ccc(CCCCCCc7ccc8c(c7)CC8)cc6)cc5)ccc43)c2)cc1.

What is the InChIKey of 4-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)hexyl]-N-methyl-N-[4-[7-(4-methylphenyl)phenanthren-2-yl]phenyl]aniline?

The InChIKey is FOQGIZHXBSOPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45N/c1-34-9-14-37(15-10-34)41-23-29-47-43(32-41)19-20-44-33-42(24-30-48(44)47)39-21-27-46(28-22-39)49(2)45-25-12-35(13-26-45)7-5-3-4-6-8-36-11-16-38-17-18-40(38)31-36/h9-16,19-33H,3-8,17-18H2,1-2H3.

What are the key properties of 4-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)hexyl]-N-methyl-N-[4-[7-(4-methylphenyl)phenanthren-2-yl]phenyl]aniline?

4-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)hexyl]-N-methyl-N-[4-[7-(4-methylphenyl)phenanthren-2-yl]phenyl]aniline has a molecular weight of 635.90 g/mol, XLogP of 12.85, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)hexyl]-N-methyl-N-[4-[7-(4-methylphenyl)phenanthren-2-yl]phenyl]aniline is sourced from PubChem (CID 58389489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).