N-phenyl-3'-(5-phenylbenzo[b]carbazol-2-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine

C71H44N2 — CID 138730031

About N-phenyl-3'-(5-phenylbenzo[b]carbazol-2-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine

N-phenyl-3'-(5-phenylbenzo[b]carbazol-2-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 138730031) has the molecular formula C71H44N2 and a molecular weight of 925.15 g/mol. Its IUPAC name is N-phenyl-3'-(5-phenylbenzo[b]carbazol-2-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

• Compound Name: N-phenyl-3'-(5-phenylbenzo[b]carbazol-2-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• PubChem CID: 138730031
• Molecular Formula: C71H44N2
• Molecular Weight: 925.15 g/mol
• Exact Mass: 924.35
• IUPAC Name: N-phenyl-3'-(5-phenylbenzo[b]carbazol-2-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• SMILES: c1ccc(N(c2ccc3c4ccccc4c4ccccc4c3c2)c2cc3c(cc2-c2ccc4c(c2)c2cc5ccccc5cc2n4-c2ccccc2)-c2ccccc2C32c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C71H44N2/c1-3-21-48(22-4-1)72(50-36-37-55-53-27-10-9-25-51(53)52-26-11-12-28-54(52)60(55)42-50)70-44-67-61(58-31-15-18-34-66(58)71(67)64-32-16-13-29-56(64)57-30-14-17-33-65(57)71)43-59(70)47-35-38-68-62(40-47)63-39-45-19-7-8-20-46(45)41-69(63)73(68)49-23-5-2-6-24-49/h1-44H
• InChIKey: XYJRPVSBFLIKMG-UHFFFAOYSA-N
• XLogP: 18.88
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.15
LogP ≤ 5	18.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-phenyl-3'-(5-phenylbenzo[b]carbazol-2-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The IUPAC name of N-phenyl-3'-(5-phenylbenzo[b]carbazol-2-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (CID 138730031) is N-phenyl-3'-(5-phenylbenzo[b]carbazol-2-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

What is the SMILES notation for N-phenyl-3'-(5-phenylbenzo[b]carbazol-2-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The canonical SMILES for N-phenyl-3'-(5-phenylbenzo[b]carbazol-2-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is c1ccc(N(c2ccc3c4ccccc4c4ccccc4c3c2)c2cc3c(cc2-c2ccc4c(c2)c2cc5ccccc5cc2n4-c2ccccc2)-c2ccccc2C32c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of N-phenyl-3'-(5-phenylbenzo[b]carbazol-2-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The InChIKey is XYJRPVSBFLIKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H44N2/c1-3-21-48(22-4-1)72(50-36-37-55-53-27-10-9-25-51(53)52-26-11-12-28-54(52)60(55)42-50)70-44-67-61(58-31-15-18-34-66(58)71(67)64-32-16-13-29-56(64)57-30-14-17-33-65(57)71)43-59(70)47-35-38-68-62(40-47)63-39-45-19-7-8-20-46(45)41-69(63)73(68)49-23-5-2-6-24-49/h1-44H.

What are the key properties of N-phenyl-3'-(5-phenylbenzo[b]carbazol-2-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

N-phenyl-3'-(5-phenylbenzo[b]carbazol-2-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine has a molecular weight of 925.15 g/mol, XLogP of 18.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenyl-3'-(5-phenylbenzo[b]carbazol-2-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 138730031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).