(5S)-N-[4-[2-[4-[(Z)-2-[4-(N-(3,4-dimethylcyclohexa-2,4-dien-1-yl)-4-methylanilino)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]ethenyl]cyclohexa-2,4-dien-1-yl]-4,5-dimethyl-N-(4-methylcyclohexa-1,5-dien-1-yl)bicyclo[4.1.0]hept-2-en-2-amine

C53H60N2 — CID 142384106

About (5S)-N-[4-[2-[4-[(Z)-2-[4-(N-(3,4-dimethylcyclohexa-2,4-dien-1-yl)-4-methylanilino)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]ethenyl]cyclohexa-2,4-dien-1-yl]-4,5-dimethyl-N-(4-methylcyclohexa-1,5-dien-1-yl)bicyclo[4.1.0]hept-2-en-2-amine

(5S)-N-[4-[2-[4-[(Z)-2-[4-(N-(3,4-dimethylcyclohexa-2,4-dien-1-yl)-4-methylanilino)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]ethenyl]cyclohexa-2,4-dien-1-yl]-4,5-dimethyl-N-(4-methylcyclohexa-1,5-dien-1-yl)bicyclo[4.1.0]hept-2-en-2-amine (PubChem CID 142384106) has the molecular formula C53H60N2 and a molecular weight of 725.08 g/mol. Its IUPAC name is (5S)-N-[4-[2-[4-[(Z)-2-[4-(N-(3,4-dimethylcyclohexa-2,4-dien-1-yl)-4-methylanilino)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]ethenyl]cyclohexa-2,4-dien-1-yl]-4,5-dimethyl-N-(4-methylcyclohexa-1,5-dien-1-yl)bicyclo[4.1.0]hept-2-en-2-amine.

Molecular Properties

• Compound Name: (5S)-N-[4-[2-[4-[(Z)-2-[4-(N-(3,4-dimethylcyclohexa-2,4-dien-1-yl)-4-methylanilino)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]ethenyl]cyclohexa-2,4-dien-1-yl]-4,5-dimethyl-N-(4-methylcyclohexa-1,5-dien-1-yl)bicyclo[4.1.0]hept-2-en-2-amine
• PubChem CID: 142384106
• Molecular Formula: C53H60N2
• Molecular Weight: 725.08 g/mol
• Exact Mass: 724.48
• IUPAC Name: (5S)-N-[4-[2-[4-[(Z)-2-[4-(N-(3,4-dimethylcyclohexa-2,4-dien-1-yl)-4-methylanilino)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]ethenyl]cyclohexa-2,4-dien-1-yl]-4,5-dimethyl-N-(4-methylcyclohexa-1,5-dien-1-yl)bicyclo[4.1.0]hept-2-en-2-amine
• SMILES: CC1=CCC(N(c2ccc(C)cc2)c2ccc(/C=C\C3=CCC(C=CC4=CCC(N(C5=CCC(C)C=C5)C5=CC(C)[C@H](C)C6CC56)C=C4)C=C3)cc2)C=C1C
• InChI: InChI=1S/C53H60N2/c1-36-7-24-46(25-8-36)54(50-28-11-38(3)39(4)33-50)47-29-20-44(21-30-47)18-16-42-12-14-43(15-13-42)17-19-45-22-31-49(32-23-45)55(48-26-9-37(2)10-27-48)53-34-40(5)41(6)51-35-52(51)53/h7-9,11-14,16-27,29-31,33-34,37,40-41,43,49-52H,10,15,28,32,35H2,1-6H3/b18-16-,19-17?/t37?,40?,41-,43?,49?,50?,51?,52?/m0/s1
• InChIKey: AUXNUBUIQRTBIM-HXLMFINXSA-N
• XLogP: 13.71
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.08
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[4-[2-[4-[(Z)-2-[4-(N-(3,4-dimethylcyclohexa-2,4-dien-1-yl)-4-methylanilino)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]ethenyl]cyclohexa-2,4-dien-1-yl]-4,5-dimethyl-N-(4-methylcyclohexa-1,5-dien-1-yl)bicyclo[4.1.0]hept-2-en-2-amine?

The IUPAC name of (5S)-N-[4-[2-[4-[(Z)-2-[4-(N-(3,4-dimethylcyclohexa-2,4-dien-1-yl)-4-methylanilino)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]ethenyl]cyclohexa-2,4-dien-1-yl]-4,5-dimethyl-N-(4-methylcyclohexa-1,5-dien-1-yl)bicyclo[4.1.0]hept-2-en-2-amine (CID 142384106) is (5S)-N-[4-[2-[4-[(Z)-2-[4-(N-(3,4-dimethylcyclohexa-2,4-dien-1-yl)-4-methylanilino)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]ethenyl]cyclohexa-2,4-dien-1-yl]-4,5-dimethyl-N-(4-methylcyclohexa-1,5-dien-1-yl)bicyclo[4.1.0]hept-2-en-2-amine.

What is the SMILES notation for (5S)-N-[4-[2-[4-[(Z)-2-[4-(N-(3,4-dimethylcyclohexa-2,4-dien-1-yl)-4-methylanilino)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]ethenyl]cyclohexa-2,4-dien-1-yl]-4,5-dimethyl-N-(4-methylcyclohexa-1,5-dien-1-yl)bicyclo[4.1.0]hept-2-en-2-amine?

The canonical SMILES for (5S)-N-[4-[2-[4-[(Z)-2-[4-(N-(3,4-dimethylcyclohexa-2,4-dien-1-yl)-4-methylanilino)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]ethenyl]cyclohexa-2,4-dien-1-yl]-4,5-dimethyl-N-(4-methylcyclohexa-1,5-dien-1-yl)bicyclo[4.1.0]hept-2-en-2-amine is CC1=CCC(N(c2ccc(C)cc2)c2ccc(/C=C\C3=CCC(C=CC4=CCC(N(C5=CCC(C)C=C5)C5=CC(C)[C@H](C)C6CC56)C=C4)C=C3)cc2)C=C1C.

What is the InChIKey of (5S)-N-[4-[2-[4-[(Z)-2-[4-(N-(3,4-dimethylcyclohexa-2,4-dien-1-yl)-4-methylanilino)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]ethenyl]cyclohexa-2,4-dien-1-yl]-4,5-dimethyl-N-(4-methylcyclohexa-1,5-dien-1-yl)bicyclo[4.1.0]hept-2-en-2-amine?

The InChIKey is AUXNUBUIQRTBIM-HXLMFINXSA-N. The full InChI is InChI=1S/C53H60N2/c1-36-7-24-46(25-8-36)54(50-28-11-38(3)39(4)33-50)47-29-20-44(21-30-47)18-16-42-12-14-43(15-13-42)17-19-45-22-31-49(32-23-45)55(48-26-9-37(2)10-27-48)53-34-40(5)41(6)51-35-52(51)53/h7-9,11-14,16-27,29-31,33-34,37,40-41,43,49-52H,10,15,28,32,35H2,1-6H3/b18-16-,19-17?/t37?,40?,41-,43?,49?,50?,51?,52?/m0/s1.

What are the key properties of (5S)-N-[4-[2-[4-[(Z)-2-[4-(N-(3,4-dimethylcyclohexa-2,4-dien-1-yl)-4-methylanilino)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]ethenyl]cyclohexa-2,4-dien-1-yl]-4,5-dimethyl-N-(4-methylcyclohexa-1,5-dien-1-yl)bicyclo[4.1.0]hept-2-en-2-amine?

(5S)-N-[4-[2-[4-[(Z)-2-[4-(N-(3,4-dimethylcyclohexa-2,4-dien-1-yl)-4-methylanilino)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]ethenyl]cyclohexa-2,4-dien-1-yl]-4,5-dimethyl-N-(4-methylcyclohexa-1,5-dien-1-yl)bicyclo[4.1.0]hept-2-en-2-amine has a molecular weight of 725.08 g/mol, XLogP of 13.71, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-[4-[2-[4-[(Z)-2-[4-(N-(3,4-dimethylcyclohexa-2,4-dien-1-yl)-4-methylanilino)phenyl]ethenyl]cyclohexa-2,4-dien-1-yl]ethenyl]cyclohexa-2,4-dien-1-yl]-4,5-dimethyl-N-(4-methylcyclohexa-1,5-dien-1-yl)bicyclo[4.1.0]hept-2-en-2-amine is sourced from PubChem (CID 142384106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).