2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-di(triphenylen-2-yl)fluorene-2,7-diamine

C77H50N4O2 — CID 155473682

About 2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-di(triphenylen-2-yl)fluorene-2,7-diamine

2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-di(triphenylen-2-yl)fluorene-2,7-diamine (PubChem CID 155473682) has the molecular formula C77H50N4O2 and a molecular weight of 1063.27 g/mol. Its IUPAC name is 2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-di(triphenylen-2-yl)fluorene-2,7-diamine.

Molecular Properties

• Compound Name: 2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-di(triphenylen-2-yl)fluorene-2,7-diamine
• PubChem CID: 155473682
• Molecular Formula: C77H50N4O2
• Molecular Weight: 1063.27 g/mol
• Exact Mass: 1062.39
• IUPAC Name: 2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-di(triphenylen-2-yl)fluorene-2,7-diamine
• SMILES: CC1(C)c2cc(N(c3ccc(-c4nc5ccccc5o4)cc3)c3ccc4c5ccccc5c5ccccc5c4c3)ccc2-c2ccc(N(c3ccc(-c4nc5ccccc5o4)cc3)c3ccc4c5ccccc5c5ccccc5c4c3)cc21
• InChI: InChI=1S/C77H50N4O2/c1-77(2)69-45-53(80(49-31-27-47(28-32-49)75-78-71-23-11-13-25-73(71)82-75)51-35-39-63-59-19-5-3-15-55(59)57-17-7-9-21-61(57)67(63)43-51)37-41-65(69)66-42-38-54(46-70(66)77)81(50-33-29-48(30-34-50)76-79-72-24-12-14-26-74(72)83-76)52-36-40-64-60-20-6-4-16-56(60)58-18-8-10-22-62(58)68(64)44-52/h3-46H,1-2H3
• InChIKey: XJUQEGSZCOJGBC-UHFFFAOYSA-N
• XLogP: 21.47
• TPSA: 58.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.27
LogP ≤ 5	21.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-di(triphenylen-2-yl)fluorene-2,7-diamine?

The IUPAC name of 2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-di(triphenylen-2-yl)fluorene-2,7-diamine (CID 155473682) is 2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-di(triphenylen-2-yl)fluorene-2,7-diamine.

What is the SMILES notation for 2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-di(triphenylen-2-yl)fluorene-2,7-diamine?

The canonical SMILES for 2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-di(triphenylen-2-yl)fluorene-2,7-diamine is CC1(C)c2cc(N(c3ccc(-c4nc5ccccc5o4)cc3)c3ccc4c5ccccc5c5ccccc5c4c3)ccc2-c2ccc(N(c3ccc(-c4nc5ccccc5o4)cc3)c3ccc4c5ccccc5c5ccccc5c4c3)cc21.

What is the InChIKey of 2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-di(triphenylen-2-yl)fluorene-2,7-diamine?

The InChIKey is XJUQEGSZCOJGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H50N4O2/c1-77(2)69-45-53(80(49-31-27-47(28-32-49)75-78-71-23-11-13-25-73(71)82-75)51-35-39-63-59-19-5-3-15-55(59)57-17-7-9-21-61(57)67(63)43-51)37-41-65(69)66-42-38-54(46-70(66)77)81(50-33-29-48(30-34-50)76-79-72-24-12-14-26-74(72)83-76)52-36-40-64-60-20-6-4-16-56(60)58-18-8-10-22-62(58)68(64)44-52/h3-46H,1-2H3.

What are the key properties of 2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-di(triphenylen-2-yl)fluorene-2,7-diamine?

2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-di(triphenylen-2-yl)fluorene-2,7-diamine has a molecular weight of 1063.27 g/mol, XLogP of 21.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-di(triphenylen-2-yl)fluorene-2,7-diamine is sourced from PubChem (CID 155473682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).