N-(benzo[c]carbazol-7-ylmethyl)-1-[1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-1-[3,3-dimethyl-2-(methylideneamino)cyclopenta-1,4-dien-1-yl]methanamine

C41H39N3 — CID 144816403

About N-(benzo[c]carbazol-7-ylmethyl)-1-[1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-1-[3,3-dimethyl-2-(methylideneamino)cyclopenta-1,4-dien-1-yl]methanamine

N-(benzo[c]carbazol-7-ylmethyl)-1-[1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-1-[3,3-dimethyl-2-(methylideneamino)cyclopenta-1,4-dien-1-yl]methanamine (PubChem CID 144816403) has the molecular formula C41H39N3 and a molecular weight of 573.78 g/mol. Its IUPAC name is N-(benzo[c]carbazol-7-ylmethyl)-1-[1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-1-[3,3-dimethyl-2-(methylideneamino)cyclopenta-1,4-dien-1-yl]methanamine.

Molecular Properties

• Compound Name: N-(benzo[c]carbazol-7-ylmethyl)-1-[1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-1-[3,3-dimethyl-2-(methylideneamino)cyclopenta-1,4-dien-1-yl]methanamine
• PubChem CID: 144816403
• Molecular Formula: C41H39N3
• Molecular Weight: 573.78 g/mol
• Exact Mass: 573.31
• IUPAC Name: N-(benzo[c]carbazol-7-ylmethyl)-1-[1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-1-[3,3-dimethyl-2-(methylideneamino)cyclopenta-1,4-dien-1-yl]methanamine
• SMILES: C=CC1=C(C=C)C(C)(C)c2c1cccc2C(NCn1c2ccccc2c2c3ccccc3ccc21)C1=C(N=C)C(C)(C)C=C1
• InChI: InChI=1S/C41H39N3/c1-8-27-29-18-14-19-31(37(29)41(5,6)33(27)9-2)38(32-23-24-40(3,4)39(32)42-7)43-25-44-34-20-13-12-17-30(34)36-28-16-11-10-15-26(28)21-22-35(36)44/h8-24,38,43H,1-2,7,25H2,3-6H3
• InChIKey: CBLPVYCMBISCJD-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 29.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.78
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(benzo[c]carbazol-7-ylmethyl)-1-[1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-1-[3,3-dimethyl-2-(methylideneamino)cyclopenta-1,4-dien-1-yl]methanamine?

The IUPAC name of N-(benzo[c]carbazol-7-ylmethyl)-1-[1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-1-[3,3-dimethyl-2-(methylideneamino)cyclopenta-1,4-dien-1-yl]methanamine (CID 144816403) is N-(benzo[c]carbazol-7-ylmethyl)-1-[1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-1-[3,3-dimethyl-2-(methylideneamino)cyclopenta-1,4-dien-1-yl]methanamine.

What is the SMILES notation for N-(benzo[c]carbazol-7-ylmethyl)-1-[1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-1-[3,3-dimethyl-2-(methylideneamino)cyclopenta-1,4-dien-1-yl]methanamine?

The canonical SMILES for N-(benzo[c]carbazol-7-ylmethyl)-1-[1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-1-[3,3-dimethyl-2-(methylideneamino)cyclopenta-1,4-dien-1-yl]methanamine is C=CC1=C(C=C)C(C)(C)c2c1cccc2C(NCn1c2ccccc2c2c3ccccc3ccc21)C1=C(N=C)C(C)(C)C=C1.

What is the InChIKey of N-(benzo[c]carbazol-7-ylmethyl)-1-[1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-1-[3,3-dimethyl-2-(methylideneamino)cyclopenta-1,4-dien-1-yl]methanamine?

The InChIKey is CBLPVYCMBISCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N3/c1-8-27-29-18-14-19-31(37(29)41(5,6)33(27)9-2)38(32-23-24-40(3,4)39(32)42-7)43-25-44-34-20-13-12-17-30(34)36-28-16-11-10-15-26(28)21-22-35(36)44/h8-24,38,43H,1-2,7,25H2,3-6H3.

What are the key properties of N-(benzo[c]carbazol-7-ylmethyl)-1-[1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-1-[3,3-dimethyl-2-(methylideneamino)cyclopenta-1,4-dien-1-yl]methanamine?

N-(benzo[c]carbazol-7-ylmethyl)-1-[1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-1-[3,3-dimethyl-2-(methylideneamino)cyclopenta-1,4-dien-1-yl]methanamine has a molecular weight of 573.78 g/mol, XLogP of 10.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(benzo[c]carbazol-7-ylmethyl)-1-[1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-1-[3,3-dimethyl-2-(methylideneamino)cyclopenta-1,4-dien-1-yl]methanamine is sourced from PubChem (CID 144816403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).