4-cyclohepta-2,5-dien-1-yl-N-[4-[4-[[4-(3-methylidene-2-thiabicyclo[9.4.0]pentadeca-1(11),4,7,12,14-pentaen-13-yl)cyclohexa-1,5-dien-1-yl]-(3-methyl-2-prop-1-enylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]-N-(4-phenylphenyl)aniline

C68H66N2S — CID 90800259

About 4-cyclohepta-2,5-dien-1-yl-N-[4-[4-[[4-(3-methylidene-2-thiabicyclo[9.4.0]pentadeca-1(11),4,7,12,14-pentaen-13-yl)cyclohexa-1,5-dien-1-yl]-(3-methyl-2-prop-1-enylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]-N-(4-phenylphenyl)aniline

4-cyclohepta-2,5-dien-1-yl-N-[4-[4-[[4-(3-methylidene-2-thiabicyclo[9.4.0]pentadeca-1(11),4,7,12,14-pentaen-13-yl)cyclohexa-1,5-dien-1-yl]-(3-methyl-2-prop-1-enylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 90800259) has the molecular formula C68H66N2S and a molecular weight of 943.36 g/mol. Its IUPAC name is 4-cyclohepta-2,5-dien-1-yl-N-[4-[4-[[4-(3-methylidene-2-thiabicyclo[9.4.0]pentadeca-1(11),4,7,12,14-pentaen-13-yl)cyclohexa-1,5-dien-1-yl]-(3-methyl-2-prop-1-enylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 4-cyclohepta-2,5-dien-1-yl-N-[4-[4-[[4-(3-methylidene-2-thiabicyclo[9.4.0]pentadeca-1(11),4,7,12,14-pentaen-13-yl)cyclohexa-1,5-dien-1-yl]-(3-methyl-2-prop-1-enylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]-N-(4-phenylphenyl)aniline
• PubChem CID: 90800259
• Molecular Formula: C68H66N2S
• Molecular Weight: 943.36 g/mol
• Exact Mass: 942.49
• IUPAC Name: 4-cyclohepta-2,5-dien-1-yl-N-[4-[4-[[4-(3-methylidene-2-thiabicyclo[9.4.0]pentadeca-1(11),4,7,12,14-pentaen-13-yl)cyclohexa-1,5-dien-1-yl]-(3-methyl-2-prop-1-enylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]-N-(4-phenylphenyl)aniline
• SMILES: C=C1C=CCC=CCCc2cc(C3C=CC(N(C4=C(C=CC)C(C)CC=C4)C4C=CC(c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc(C7C=CCC=CC7)cc6)cc5)=CC4)=CC3)ccc2S1
• InChI: InChI=1S/C68H66N2S/c1-4-18-66-50(2)19-17-26-67(66)70(65-46-35-58(36-47-65)59-37-48-68-60(49-59)25-14-7-5-6-11-20-51(3)71-68)64-44-33-57(34-45-64)56-31-42-63(43-32-56)69(62-40-29-55(30-41-62)53-23-15-10-16-24-53)61-38-27-54(28-39-61)52-21-12-8-9-13-22-52/h4-5,7-8,10-13,15-18,20,22-24,26-35,37-44,46-50,52,58,64H,3,6,9,14,19,21,25,36,45H2,1-2H3
• InChIKey: WOYLGVRCXGXLHW-UHFFFAOYSA-N
• XLogP: 18.94
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.36
LogP ≤ 5	18.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-cyclohepta-2,5-dien-1-yl-N-[4-[4-[[4-(3-methylidene-2-thiabicyclo[9.4.0]pentadeca-1(11),4,7,12,14-pentaen-13-yl)cyclohexa-1,5-dien-1-yl]-(3-methyl-2-prop-1-enylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]-N-(4-phenylphenyl)aniline?

The IUPAC name of 4-cyclohepta-2,5-dien-1-yl-N-[4-[4-[[4-(3-methylidene-2-thiabicyclo[9.4.0]pentadeca-1(11),4,7,12,14-pentaen-13-yl)cyclohexa-1,5-dien-1-yl]-(3-methyl-2-prop-1-enylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]-N-(4-phenylphenyl)aniline (CID 90800259) is 4-cyclohepta-2,5-dien-1-yl-N-[4-[4-[[4-(3-methylidene-2-thiabicyclo[9.4.0]pentadeca-1(11),4,7,12,14-pentaen-13-yl)cyclohexa-1,5-dien-1-yl]-(3-methyl-2-prop-1-enylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]-N-(4-phenylphenyl)aniline.

What is the SMILES notation for 4-cyclohepta-2,5-dien-1-yl-N-[4-[4-[[4-(3-methylidene-2-thiabicyclo[9.4.0]pentadeca-1(11),4,7,12,14-pentaen-13-yl)cyclohexa-1,5-dien-1-yl]-(3-methyl-2-prop-1-enylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]-N-(4-phenylphenyl)aniline?

The canonical SMILES for 4-cyclohepta-2,5-dien-1-yl-N-[4-[4-[[4-(3-methylidene-2-thiabicyclo[9.4.0]pentadeca-1(11),4,7,12,14-pentaen-13-yl)cyclohexa-1,5-dien-1-yl]-(3-methyl-2-prop-1-enylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]-N-(4-phenylphenyl)aniline is C=C1C=CCC=CCCc2cc(C3C=CC(N(C4=C(C=CC)C(C)CC=C4)C4C=CC(c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc(C7C=CCC=CC7)cc6)cc5)=CC4)=CC3)ccc2S1.

What is the InChIKey of 4-cyclohepta-2,5-dien-1-yl-N-[4-[4-[[4-(3-methylidene-2-thiabicyclo[9.4.0]pentadeca-1(11),4,7,12,14-pentaen-13-yl)cyclohexa-1,5-dien-1-yl]-(3-methyl-2-prop-1-enylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]-N-(4-phenylphenyl)aniline?

The InChIKey is WOYLGVRCXGXLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H66N2S/c1-4-18-66-50(2)19-17-26-67(66)70(65-46-35-58(36-47-65)59-37-48-68-60(49-59)25-14-7-5-6-11-20-51(3)71-68)64-44-33-57(34-45-64)56-31-42-63(43-32-56)69(62-40-29-55(30-41-62)53-23-15-10-16-24-53)61-38-27-54(28-39-61)52-21-12-8-9-13-22-52/h4-5,7-8,10-13,15-18,20,22-24,26-35,37-44,46-50,52,58,64H,3,6,9,14,19,21,25,36,45H2,1-2H3.

What are the key properties of 4-cyclohepta-2,5-dien-1-yl-N-[4-[4-[[4-(3-methylidene-2-thiabicyclo[9.4.0]pentadeca-1(11),4,7,12,14-pentaen-13-yl)cyclohexa-1,5-dien-1-yl]-(3-methyl-2-prop-1-enylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]-N-(4-phenylphenyl)aniline?

4-cyclohepta-2,5-dien-1-yl-N-[4-[4-[[4-(3-methylidene-2-thiabicyclo[9.4.0]pentadeca-1(11),4,7,12,14-pentaen-13-yl)cyclohexa-1,5-dien-1-yl]-(3-methyl-2-prop-1-enylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 943.36 g/mol, XLogP of 18.94, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohepta-2,5-dien-1-yl-N-[4-[4-[[4-(3-methylidene-2-thiabicyclo[9.4.0]pentadeca-1(11),4,7,12,14-pentaen-13-yl)cyclohexa-1,5-dien-1-yl]-(3-methyl-2-prop-1-enylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 90800259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).