N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine

C73H46N2 — CID 168781886

About N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine

N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine (PubChem CID 168781886) has the molecular formula C73H46N2 and a molecular weight of 951.18 g/mol. Its IUPAC name is N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine.

Molecular Properties

• Compound Name: N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
• PubChem CID: 168781886
• Molecular Formula: C73H46N2
• Molecular Weight: 951.18 g/mol
• Exact Mass: 950.37
• IUPAC Name: N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
• SMILES: c1ccc(-n2c3cc(-c4ccc(N(c5ccc(-c6ccc7ccc8ccccc8c7c6)cc5)c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)cc4)ccc3c3ccc4ccccc4c32)cc1
• InChI: InChI=1S/C73H46N2/c1-2-17-54(18-3-1)75-70-46-53(38-43-61(70)62-44-37-50-16-5-7-20-58(50)72(62)75)48-35-41-56(42-36-48)74(55-39-33-47(34-40-55)52-32-31-51-30-29-49-15-4-6-19-57(49)64(51)45-52)69-28-14-27-68-71(69)63-23-10-13-26-67(63)73(68)65-24-11-8-21-59(65)60-22-9-12-25-66(60)73/h1-46H
• InChIKey: BYLUSZHGCCPZLA-UHFFFAOYSA-N
• XLogP: 19.39
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.18
LogP ≤ 5	19.39
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-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine?

The IUPAC name of N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine (CID 168781886) is N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine.

What is the SMILES notation for N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine?

The canonical SMILES for N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine is c1ccc(-n2c3cc(-c4ccc(N(c5ccc(-c6ccc7ccc8ccccc8c7c6)cc5)c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)cc4)ccc3c3ccc4ccccc4c32)cc1.

What is the InChIKey of N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine?

The InChIKey is BYLUSZHGCCPZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H46N2/c1-2-17-54(18-3-1)75-70-46-53(38-43-61(70)62-44-37-50-16-5-7-20-58(50)72(62)75)48-35-41-56(42-36-48)74(55-39-33-47(34-40-55)52-32-31-51-30-29-49-15-4-6-19-57(49)64(51)45-52)69-28-14-27-68-71(69)63-23-10-13-26-67(63)73(68)65-24-11-8-21-59(65)60-22-9-12-25-66(60)73/h1-46H.

What are the key properties of N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine?

N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine has a molecular weight of 951.18 g/mol, XLogP of 19.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine is sourced from PubChem (CID 168781886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).