N-cyclohexa-1,5-dien-1-yl-N-(9,9-dimethylfluoren-2-yl)-9-[(3E)-4-phenothiazin-10-ylhexa-1,3-dien-2-yl]-1,2-dihydrocarbazol-4-amine

C51H45N3S — CID 163867785

About N-cyclohexa-1,5-dien-1-yl-N-(9,9-dimethylfluoren-2-yl)-9-[(3E)-4-phenothiazin-10-ylhexa-1,3-dien-2-yl]-1,2-dihydrocarbazol-4-amine

N-cyclohexa-1,5-dien-1-yl-N-(9,9-dimethylfluoren-2-yl)-9-[(3E)-4-phenothiazin-10-ylhexa-1,3-dien-2-yl]-1,2-dihydrocarbazol-4-amine (PubChem CID 163867785) has the molecular formula C51H45N3S and a molecular weight of 732.01 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-N-(9,9-dimethylfluoren-2-yl)-9-[(3E)-4-phenothiazin-10-ylhexa-1,3-dien-2-yl]-1,2-dihydrocarbazol-4-amine.

Molecular Properties

• Compound Name: N-cyclohexa-1,5-dien-1-yl-N-(9,9-dimethylfluoren-2-yl)-9-[(3E)-4-phenothiazin-10-ylhexa-1,3-dien-2-yl]-1,2-dihydrocarbazol-4-amine
• PubChem CID: 163867785
• Molecular Formula: C51H45N3S
• Molecular Weight: 732.01 g/mol
• Exact Mass: 731.33
• IUPAC Name: N-cyclohexa-1,5-dien-1-yl-N-(9,9-dimethylfluoren-2-yl)-9-[(3E)-4-phenothiazin-10-ylhexa-1,3-dien-2-yl]-1,2-dihydrocarbazol-4-amine
• SMILES: C=C(/C=C(\CC)N1c2ccccc2Sc2ccccc21)n1c2c(c3ccccc31)C(N(C1=CCCC=C1)c1ccc3c(c1)C(C)(C)c1ccccc1-3)=CCC2
• InChI: InChI=1S/C51H45N3S/c1-5-35(54-44-24-13-15-28-48(44)55-49-29-16-14-25-45(49)54)32-34(2)52-43-23-12-10-21-40(43)50-46(52)26-17-27-47(50)53(36-18-7-6-8-19-36)37-30-31-39-38-20-9-11-22-41(38)51(3,4)42(39)33-37/h7,9-16,18-25,27-33H,2,5-6,8,17,26H2,1,3-4H3/b35-32+
• InChIKey: PIDRJTIFJVUZMR-LVYIWIAJSA-N
• XLogP: 14.04
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.01
LogP ≤ 5	14.04
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 N-cyclohexa-1,5-dien-1-yl-N-(9,9-dimethylfluoren-2-yl)-9-[(3E)-4-phenothiazin-10-ylhexa-1,3-dien-2-yl]-1,2-dihydrocarbazol-4-amine?

The IUPAC name of N-cyclohexa-1,5-dien-1-yl-N-(9,9-dimethylfluoren-2-yl)-9-[(3E)-4-phenothiazin-10-ylhexa-1,3-dien-2-yl]-1,2-dihydrocarbazol-4-amine (CID 163867785) is N-cyclohexa-1,5-dien-1-yl-N-(9,9-dimethylfluoren-2-yl)-9-[(3E)-4-phenothiazin-10-ylhexa-1,3-dien-2-yl]-1,2-dihydrocarbazol-4-amine.

What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-N-(9,9-dimethylfluoren-2-yl)-9-[(3E)-4-phenothiazin-10-ylhexa-1,3-dien-2-yl]-1,2-dihydrocarbazol-4-amine?

The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-N-(9,9-dimethylfluoren-2-yl)-9-[(3E)-4-phenothiazin-10-ylhexa-1,3-dien-2-yl]-1,2-dihydrocarbazol-4-amine is C=C(/C=C(\CC)N1c2ccccc2Sc2ccccc21)n1c2c(c3ccccc31)C(N(C1=CCCC=C1)c1ccc3c(c1)C(C)(C)c1ccccc1-3)=CCC2.

What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-N-(9,9-dimethylfluoren-2-yl)-9-[(3E)-4-phenothiazin-10-ylhexa-1,3-dien-2-yl]-1,2-dihydrocarbazol-4-amine?

The InChIKey is PIDRJTIFJVUZMR-LVYIWIAJSA-N. The full InChI is InChI=1S/C51H45N3S/c1-5-35(54-44-24-13-15-28-48(44)55-49-29-16-14-25-45(49)54)32-34(2)52-43-23-12-10-21-40(43)50-46(52)26-17-27-47(50)53(36-18-7-6-8-19-36)37-30-31-39-38-20-9-11-22-41(38)51(3,4)42(39)33-37/h7,9-16,18-25,27-33H,2,5-6,8,17,26H2,1,3-4H3/b35-32+.

What are the key properties of N-cyclohexa-1,5-dien-1-yl-N-(9,9-dimethylfluoren-2-yl)-9-[(3E)-4-phenothiazin-10-ylhexa-1,3-dien-2-yl]-1,2-dihydrocarbazol-4-amine?

N-cyclohexa-1,5-dien-1-yl-N-(9,9-dimethylfluoren-2-yl)-9-[(3E)-4-phenothiazin-10-ylhexa-1,3-dien-2-yl]-1,2-dihydrocarbazol-4-amine has a molecular weight of 732.01 g/mol, XLogP of 14.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexa-1,5-dien-1-yl-N-(9,9-dimethylfluoren-2-yl)-9-[(3E)-4-phenothiazin-10-ylhexa-1,3-dien-2-yl]-1,2-dihydrocarbazol-4-amine is sourced from PubChem (CID 163867785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).