N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-1-amine

C51H40N2 — CID 153369534

About N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-1-amine

N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-1-amine (PubChem CID 153369534) has the molecular formula C51H40N2 and a molecular weight of 680.90 g/mol. Its IUPAC name is N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-1-amine.

Molecular Properties

• Compound Name: N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-1-amine
• PubChem CID: 153369534
• Molecular Formula: C51H40N2
• Molecular Weight: 680.90 g/mol
• Exact Mass: 680.32
• IUPAC Name: N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-1-amine
• SMILES: C=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c2cccc3c2C(C)(C)c2ccccc2-3)cc1
• InChI: InChI=1S/C51H40N2/c1-5-15-35(6-2)36-24-29-40(30-25-36)52(49-23-14-20-44-42-18-10-12-21-46(42)51(3,4)50(44)49)41-31-26-37(27-32-41)38-28-33-48-45(34-38)43-19-11-13-22-47(43)53(48)39-16-8-7-9-17-39/h5-34H,1-2H2,3-4H3/b35-15+
• InChIKey: KIAUOPUBYWQNNM-PTEHHBOZSA-N
• XLogP: 13.98
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.90
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-1-amine?

The IUPAC name of N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-1-amine (CID 153369534) is N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-1-amine.

What is the SMILES notation for N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-1-amine?

The canonical SMILES for N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-1-amine is C=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c2cccc3c2C(C)(C)c2ccccc2-3)cc1.

What is the InChIKey of N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-1-amine?

The InChIKey is KIAUOPUBYWQNNM-PTEHHBOZSA-N. The full InChI is InChI=1S/C51H40N2/c1-5-15-35(6-2)36-24-29-40(30-25-36)52(49-23-14-20-44-42-18-10-12-21-46(42)51(3,4)50(44)49)41-31-26-37(27-32-41)38-28-33-48-45(34-38)43-19-11-13-22-47(43)53(48)39-16-8-7-9-17-39/h5-34H,1-2H2,3-4H3/b35-15+.

What are the key properties of N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-1-amine?

N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-1-amine has a molecular weight of 680.90 g/mol, XLogP of 13.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-1-amine is sourced from PubChem (CID 153369534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).