(3Z)-4-[8-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-6,6-diphenylindeno[1,2-e][1]benzofuran-1-yl]-N,N-dimethylbuta-1,3-dien-2-amine

C66H63N3O — CID 139354973

About (3Z)-4-[8-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-6,6-diphenylindeno[1,2-e][1]benzofuran-1-yl]-N,N-dimethylbuta-1,3-dien-2-amine

(3Z)-4-[8-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-6,6-diphenylindeno[1,2-e][1]benzofuran-1-yl]-N,N-dimethylbuta-1,3-dien-2-amine (PubChem CID 139354973) has the molecular formula C66H63N3O and a molecular weight of 914.25 g/mol. Its IUPAC name is (3Z)-4-[8-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-6,6-diphenylindeno[1,2-e][1]benzofuran-1-yl]-N,N-dimethylbuta-1,3-dien-2-amine.

Molecular Properties

• Compound Name: (3Z)-4-[8-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-6,6-diphenylindeno[1,2-e][1]benzofuran-1-yl]-N,N-dimethylbuta-1,3-dien-2-amine
• PubChem CID: 139354973
• Molecular Formula: C66H63N3O
• Molecular Weight: 914.25 g/mol
• Exact Mass: 913.50
• IUPAC Name: (3Z)-4-[8-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-6,6-diphenylindeno[1,2-e][1]benzofuran-1-yl]-N,N-dimethylbuta-1,3-dien-2-amine
• SMILES: C=C(/C=C\c1coc2c(-c3ccc(N4c5ccccc5C5(C)CCCC45C)cc3)cc3c(c12)-c1ccc(N2c4ccccc4C4(C)CCCCC24C)cc1C3(c1ccccc1)c1ccccc1)N(C)C
• InChI: InChI=1S/C66H63N3O/c1-44(67(6)7)29-30-46-43-70-61-52(45-31-33-49(34-32-45)68-57-27-16-14-25-53(57)63(3)38-20-40-65(63,68)5)42-56-60(59(46)61)51-36-35-50(69-58-28-17-15-26-54(58)62(2)37-18-19-39-64(62,69)4)41-55(51)66(56,47-21-10-8-11-22-47)48-23-12-9-13-24-48/h8-17,21-36,41-43H,1,18-20,37-40H2,2-7H3/b30-29-
• InChIKey: LRMNEGBXERTDJB-FLWNBWAVSA-N
• XLogP: 16.65
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.25
LogP ≤ 5	16.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-[8-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-6,6-diphenylindeno[1,2-e][1]benzofuran-1-yl]-N,N-dimethylbuta-1,3-dien-2-amine?

The IUPAC name of (3Z)-4-[8-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-6,6-diphenylindeno[1,2-e][1]benzofuran-1-yl]-N,N-dimethylbuta-1,3-dien-2-amine (CID 139354973) is (3Z)-4-[8-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-6,6-diphenylindeno[1,2-e][1]benzofuran-1-yl]-N,N-dimethylbuta-1,3-dien-2-amine.

What is the SMILES notation for (3Z)-4-[8-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-6,6-diphenylindeno[1,2-e][1]benzofuran-1-yl]-N,N-dimethylbuta-1,3-dien-2-amine?

The canonical SMILES for (3Z)-4-[8-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-6,6-diphenylindeno[1,2-e][1]benzofuran-1-yl]-N,N-dimethylbuta-1,3-dien-2-amine is C=C(/C=C\c1coc2c(-c3ccc(N4c5ccccc5C5(C)CCCC45C)cc3)cc3c(c12)-c1ccc(N2c4ccccc4C4(C)CCCCC24C)cc1C3(c1ccccc1)c1ccccc1)N(C)C.

What is the InChIKey of (3Z)-4-[8-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-6,6-diphenylindeno[1,2-e][1]benzofuran-1-yl]-N,N-dimethylbuta-1,3-dien-2-amine?

The InChIKey is LRMNEGBXERTDJB-FLWNBWAVSA-N. The full InChI is InChI=1S/C66H63N3O/c1-44(67(6)7)29-30-46-43-70-61-52(45-31-33-49(34-32-45)68-57-27-16-14-25-53(57)63(3)38-20-40-65(63,68)5)42-56-60(59(46)61)51-36-35-50(69-58-28-17-15-26-54(58)62(2)37-18-19-39-64(62,69)4)41-55(51)66(56,47-21-10-8-11-22-47)48-23-12-9-13-24-48/h8-17,21-36,41-43H,1,18-20,37-40H2,2-7H3/b30-29-.

What are the key properties of (3Z)-4-[8-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-6,6-diphenylindeno[1,2-e][1]benzofuran-1-yl]-N,N-dimethylbuta-1,3-dien-2-amine?

(3Z)-4-[8-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-6,6-diphenylindeno[1,2-e][1]benzofuran-1-yl]-N,N-dimethylbuta-1,3-dien-2-amine has a molecular weight of 914.25 g/mol, XLogP of 16.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-4-[8-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-[4-(3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)phenyl]-6,6-diphenylindeno[1,2-e][1]benzofuran-1-yl]-N,N-dimethylbuta-1,3-dien-2-amine is sourced from PubChem (CID 139354973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).