9-[(3E)-hexa-1,3,5-trien-3-yl]-N-(4-phenanthren-9-ylphenyl)-9-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]fluoren-2-amine

C71H49N — CID 155304857

About 9-[(3E)-hexa-1,3,5-trien-3-yl]-N-(4-phenanthren-9-ylphenyl)-9-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]fluoren-2-amine

9-[(3E)-hexa-1,3,5-trien-3-yl]-N-(4-phenanthren-9-ylphenyl)-9-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]fluoren-2-amine (PubChem CID 155304857) has the molecular formula C71H49N and a molecular weight of 916.18 g/mol. Its IUPAC name is 9-[(3E)-hexa-1,3,5-trien-3-yl]-N-(4-phenanthren-9-ylphenyl)-9-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]fluoren-2-amine.

Molecular Properties

• Compound Name: 9-[(3E)-hexa-1,3,5-trien-3-yl]-N-(4-phenanthren-9-ylphenyl)-9-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]fluoren-2-amine
• PubChem CID: 155304857
• Molecular Formula: C71H49N
• Molecular Weight: 916.18 g/mol
• Exact Mass: 915.39
• IUPAC Name: 9-[(3E)-hexa-1,3,5-trien-3-yl]-N-(4-phenanthren-9-ylphenyl)-9-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]fluoren-2-amine
• SMILES: C=C/C=C(\C=C)C1(c2ccccc2)c2ccccc2-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccc(-c4c(-c5ccccc5)c5ccccc5c5ccccc45)cc3)cc21
• InChI: InChI=1S/C71H49N/c1-3-21-52(4-2)71(53-25-9-6-10-26-53)67-35-20-19-32-62(67)63-45-44-56(47-68(63)71)72(54-40-36-48(37-41-54)66-46-51-24-11-12-27-57(51)58-28-13-14-31-61(58)66)55-42-38-50(39-43-55)70-65-34-18-16-30-60(65)59-29-15-17-33-64(59)69(70)49-22-7-5-8-23-49/h3-47H,1-2H2/b52-21+
• InChIKey: RVKYDEPPJHRWDP-FLZRECLBSA-N
• XLogP: 19.38
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.18
LogP ≤ 5	19.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(3E)-hexa-1,3,5-trien-3-yl]-N-(4-phenanthren-9-ylphenyl)-9-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]fluoren-2-amine?

The IUPAC name of 9-[(3E)-hexa-1,3,5-trien-3-yl]-N-(4-phenanthren-9-ylphenyl)-9-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]fluoren-2-amine (CID 155304857) is 9-[(3E)-hexa-1,3,5-trien-3-yl]-N-(4-phenanthren-9-ylphenyl)-9-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]fluoren-2-amine.

What is the SMILES notation for 9-[(3E)-hexa-1,3,5-trien-3-yl]-N-(4-phenanthren-9-ylphenyl)-9-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]fluoren-2-amine?

The canonical SMILES for 9-[(3E)-hexa-1,3,5-trien-3-yl]-N-(4-phenanthren-9-ylphenyl)-9-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]fluoren-2-amine is C=C/C=C(\C=C)C1(c2ccccc2)c2ccccc2-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccc(-c4c(-c5ccccc5)c5ccccc5c5ccccc45)cc3)cc21.

What is the InChIKey of 9-[(3E)-hexa-1,3,5-trien-3-yl]-N-(4-phenanthren-9-ylphenyl)-9-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]fluoren-2-amine?

The InChIKey is RVKYDEPPJHRWDP-FLZRECLBSA-N. The full InChI is InChI=1S/C71H49N/c1-3-21-52(4-2)71(53-25-9-6-10-26-53)67-35-20-19-32-62(67)63-45-44-56(47-68(63)71)72(54-40-36-48(37-41-54)66-46-51-24-11-12-27-57(51)58-28-13-14-31-61(58)66)55-42-38-50(39-43-55)70-65-34-18-16-30-60(65)59-29-15-17-33-64(59)69(70)49-22-7-5-8-23-49/h3-47H,1-2H2/b52-21+.

What are the key properties of 9-[(3E)-hexa-1,3,5-trien-3-yl]-N-(4-phenanthren-9-ylphenyl)-9-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]fluoren-2-amine?

9-[(3E)-hexa-1,3,5-trien-3-yl]-N-(4-phenanthren-9-ylphenyl)-9-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]fluoren-2-amine has a molecular weight of 916.18 g/mol, XLogP of 19.38, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3E)-hexa-1,3,5-trien-3-yl]-N-(4-phenanthren-9-ylphenyl)-9-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]fluoren-2-amine is sourced from PubChem (CID 155304857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).