3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methyl-N-[4-[4-(4-methylphenyl)naphthalen-1-yl]phenyl]aniline;N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)phenyl]-N-methyl-4-[3-methyl-10-(4-methylphenyl)anthracen-9-yl]aniline

C81H66N2O — CID 123217904

About 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methyl-N-[4-[4-(4-methylphenyl)naphthalen-1-yl]phenyl]aniline;N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)phenyl]-N-methyl-4-[3-methyl-10-(4-methylphenyl)anthracen-9-yl]aniline

3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methyl-N-[4-[4-(4-methylphenyl)naphthalen-1-yl]phenyl]aniline;N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)phenyl]-N-methyl-4-[3-methyl-10-(4-methylphenyl)anthracen-9-yl]aniline (PubChem CID 123217904) has the molecular formula C81H66N2O and a molecular weight of 1083.43 g/mol. Its IUPAC name is 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methyl-N-[4-[4-(4-methylphenyl)naphthalen-1-yl]phenyl]aniline;N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)phenyl]-N-methyl-4-[3-methyl-10-(4-methylphenyl)anthracen-9-yl]aniline.

Molecular Properties

• Compound Name: 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methyl-N-[4-[4-(4-methylphenyl)naphthalen-1-yl]phenyl]aniline;N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)phenyl]-N-methyl-4-[3-methyl-10-(4-methylphenyl)anthracen-9-yl]aniline
• PubChem CID: 123217904
• Molecular Formula: C81H66N2O
• Molecular Weight: 1083.43 g/mol
• Exact Mass: 1082.52
• IUPAC Name: 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methyl-N-[4-[4-(4-methylphenyl)naphthalen-1-yl]phenyl]aniline;N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)phenyl]-N-methyl-4-[3-methyl-10-(4-methylphenyl)anthracen-9-yl]aniline
• SMILES: Cc1ccc(-c2c3ccccc3c(-c3ccc(N(C)c4ccc(Oc5ccc6c(c5)CC6)cc4)cc3)c3ccc(C)cc23)cc1.Cc1ccc(-c2ccc(-c3ccc(N(C)c4cccc(-c5ccc6c(c5)CC6)c4)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C43H35NO.C38H31N/c1-28-8-11-31(12-9-28)43-39-7-5-4-6-38(39)42(40-25-10-29(2)26-41(40)43)32-15-18-34(19-16-32)44(3)35-20-23-36(24-21-35)45-37-22-17-30-13-14-33(30)27-37;1-26-10-12-28(13-11-26)35-22-23-36(38-9-4-3-8-37(35)38)29-18-20-33(21-19-29)39(2)34-7-5-6-30(25-34)32-17-15-27-14-16-31(27)24-32/h4-12,15-27H,13-14H2,1-3H3;3-13,15,17-25H,14,16H2,1-2H3
• InChIKey: CFMRMZGMEHHTRM-UHFFFAOYSA-N
• XLogP: 21.62
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.43
LogP ≤ 5	21.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methyl-N-[4-[4-(4-methylphenyl)naphthalen-1-yl]phenyl]aniline;N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)phenyl]-N-methyl-4-[3-methyl-10-(4-methylphenyl)anthracen-9-yl]aniline?

The IUPAC name of 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methyl-N-[4-[4-(4-methylphenyl)naphthalen-1-yl]phenyl]aniline;N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)phenyl]-N-methyl-4-[3-methyl-10-(4-methylphenyl)anthracen-9-yl]aniline (CID 123217904) is 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methyl-N-[4-[4-(4-methylphenyl)naphthalen-1-yl]phenyl]aniline;N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)phenyl]-N-methyl-4-[3-methyl-10-(4-methylphenyl)anthracen-9-yl]aniline.

What is the SMILES notation for 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methyl-N-[4-[4-(4-methylphenyl)naphthalen-1-yl]phenyl]aniline;N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)phenyl]-N-methyl-4-[3-methyl-10-(4-methylphenyl)anthracen-9-yl]aniline?

The canonical SMILES for 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methyl-N-[4-[4-(4-methylphenyl)naphthalen-1-yl]phenyl]aniline;N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)phenyl]-N-methyl-4-[3-methyl-10-(4-methylphenyl)anthracen-9-yl]aniline is Cc1ccc(-c2c3ccccc3c(-c3ccc(N(C)c4ccc(Oc5ccc6c(c5)CC6)cc4)cc3)c3ccc(C)cc23)cc1.Cc1ccc(-c2ccc(-c3ccc(N(C)c4cccc(-c5ccc6c(c5)CC6)c4)cc3)c3ccccc23)cc1.

What is the InChIKey of 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methyl-N-[4-[4-(4-methylphenyl)naphthalen-1-yl]phenyl]aniline;N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)phenyl]-N-methyl-4-[3-methyl-10-(4-methylphenyl)anthracen-9-yl]aniline?

The InChIKey is CFMRMZGMEHHTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35NO.C38H31N/c1-28-8-11-31(12-9-28)43-39-7-5-4-6-38(39)42(40-25-10-29(2)26-41(40)43)32-15-18-34(19-16-32)44(3)35-20-23-36(24-21-35)45-37-22-17-30-13-14-33(30)27-37;1-26-10-12-28(13-11-26)35-22-23-36(38-9-4-3-8-37(35)38)29-18-20-33(21-19-29)39(2)34-7-5-6-30(25-34)32-17-15-27-14-16-31(27)24-32/h4-12,15-27H,13-14H2,1-3H3;3-13,15,17-25H,14,16H2,1-2H3.

What are the key properties of 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methyl-N-[4-[4-(4-methylphenyl)naphthalen-1-yl]phenyl]aniline;N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)phenyl]-N-methyl-4-[3-methyl-10-(4-methylphenyl)anthracen-9-yl]aniline?

3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methyl-N-[4-[4-(4-methylphenyl)naphthalen-1-yl]phenyl]aniline;N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)phenyl]-N-methyl-4-[3-methyl-10-(4-methylphenyl)anthracen-9-yl]aniline has a molecular weight of 1083.43 g/mol, XLogP of 21.62, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methyl-N-[4-[4-(4-methylphenyl)naphthalen-1-yl]phenyl]aniline;N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)phenyl]-N-methyl-4-[3-methyl-10-(4-methylphenyl)anthracen-9-yl]aniline is sourced from PubChem (CID 123217904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).