N-[4-(4a,9b-dihydrodibenzothiophen-2-yl)phenyl]-N-[9-[(1E,3Z)-hexa-1,3,5-trienyl]-9-phenylfluoren-2-yl]phenanthren-3-amine

C57H41NS — CID 153471364

About N-[4-(4a,9b-dihydrodibenzothiophen-2-yl)phenyl]-N-[9-[(1E,3Z)-hexa-1,3,5-trienyl]-9-phenylfluoren-2-yl]phenanthren-3-amine

N-[4-(4a,9b-dihydrodibenzothiophen-2-yl)phenyl]-N-[9-[(1E,3Z)-hexa-1,3,5-trienyl]-9-phenylfluoren-2-yl]phenanthren-3-amine (PubChem CID 153471364) has the molecular formula C57H41NS and a molecular weight of 772.03 g/mol. Its IUPAC name is N-[4-(4a,9b-dihydrodibenzothiophen-2-yl)phenyl]-N-[9-[(1E,3Z)-hexa-1,3,5-trienyl]-9-phenylfluoren-2-yl]phenanthren-3-amine.

Molecular Properties

• Compound Name: N-[4-(4a,9b-dihydrodibenzothiophen-2-yl)phenyl]-N-[9-[(1E,3Z)-hexa-1,3,5-trienyl]-9-phenylfluoren-2-yl]phenanthren-3-amine
• PubChem CID: 153471364
• Molecular Formula: C57H41NS
• Molecular Weight: 772.03 g/mol
• Exact Mass: 771.30
• IUPAC Name: N-[4-(4a,9b-dihydrodibenzothiophen-2-yl)phenyl]-N-[9-[(1E,3Z)-hexa-1,3,5-trienyl]-9-phenylfluoren-2-yl]phenanthren-3-amine
• SMILES: C=C/C=C\C=C\C1(c2ccccc2)c2ccccc2-c2ccc(N(c3ccc(C4=CC5c6ccccc6SC5C=C4)cc3)c3ccc4ccc5ccccc5c4c3)cc21
• InChI: InChI=1S/C57H41NS/c1-2-3-4-14-35-57(43-16-6-5-7-17-43)53-21-12-10-19-48(53)49-33-32-46(38-54(49)57)58(45-31-27-41-24-23-40-15-8-9-18-47(40)51(41)37-45)44-29-25-39(26-30-44)42-28-34-56-52(36-42)50-20-11-13-22-55(50)59-56/h2-38,52,56H,1H2/b4-3-,35-14+
• InChIKey: MRGSJQJODMZXKV-WWISCEOPSA-N
• XLogP: 15.29
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.03
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 N-[4-(4a,9b-dihydrodibenzothiophen-2-yl)phenyl]-N-[9-[(1E,3Z)-hexa-1,3,5-trienyl]-9-phenylfluoren-2-yl]phenanthren-3-amine?

The IUPAC name of N-[4-(4a,9b-dihydrodibenzothiophen-2-yl)phenyl]-N-[9-[(1E,3Z)-hexa-1,3,5-trienyl]-9-phenylfluoren-2-yl]phenanthren-3-amine (CID 153471364) is N-[4-(4a,9b-dihydrodibenzothiophen-2-yl)phenyl]-N-[9-[(1E,3Z)-hexa-1,3,5-trienyl]-9-phenylfluoren-2-yl]phenanthren-3-amine.

What is the SMILES notation for N-[4-(4a,9b-dihydrodibenzothiophen-2-yl)phenyl]-N-[9-[(1E,3Z)-hexa-1,3,5-trienyl]-9-phenylfluoren-2-yl]phenanthren-3-amine?

The canonical SMILES for N-[4-(4a,9b-dihydrodibenzothiophen-2-yl)phenyl]-N-[9-[(1E,3Z)-hexa-1,3,5-trienyl]-9-phenylfluoren-2-yl]phenanthren-3-amine is C=C/C=C\C=C\C1(c2ccccc2)c2ccccc2-c2ccc(N(c3ccc(C4=CC5c6ccccc6SC5C=C4)cc3)c3ccc4ccc5ccccc5c4c3)cc21.

What is the InChIKey of N-[4-(4a,9b-dihydrodibenzothiophen-2-yl)phenyl]-N-[9-[(1E,3Z)-hexa-1,3,5-trienyl]-9-phenylfluoren-2-yl]phenanthren-3-amine?

The InChIKey is MRGSJQJODMZXKV-WWISCEOPSA-N. The full InChI is InChI=1S/C57H41NS/c1-2-3-4-14-35-57(43-16-6-5-7-17-43)53-21-12-10-19-48(53)49-33-32-46(38-54(49)57)58(45-31-27-41-24-23-40-15-8-9-18-47(40)51(41)37-45)44-29-25-39(26-30-44)42-28-34-56-52(36-42)50-20-11-13-22-55(50)59-56/h2-38,52,56H,1H2/b4-3-,35-14+.

What are the key properties of N-[4-(4a,9b-dihydrodibenzothiophen-2-yl)phenyl]-N-[9-[(1E,3Z)-hexa-1,3,5-trienyl]-9-phenylfluoren-2-yl]phenanthren-3-amine?

N-[4-(4a,9b-dihydrodibenzothiophen-2-yl)phenyl]-N-[9-[(1E,3Z)-hexa-1,3,5-trienyl]-9-phenylfluoren-2-yl]phenanthren-3-amine has a molecular weight of 772.03 g/mol, XLogP of 15.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4a,9b-dihydrodibenzothiophen-2-yl)phenyl]-N-[9-[(1E,3Z)-hexa-1,3,5-trienyl]-9-phenylfluoren-2-yl]phenanthren-3-amine is sourced from PubChem (CID 153471364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).