9-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]-2-phenylcarbazole

C74H46N2 — CID 139500502

About 9-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]-2-phenylcarbazole

9-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]-2-phenylcarbazole (PubChem CID 139500502) has the molecular formula C74H46N2 and a molecular weight of 963.20 g/mol. Its IUPAC name is 9-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]-2-phenylcarbazole.

Molecular Properties

• Compound Name: 9-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]-2-phenylcarbazole
• PubChem CID: 139500502
• Molecular Formula: C74H46N2
• Molecular Weight: 963.20 g/mol
• Exact Mass: 962.37
• IUPAC Name: 9-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]-2-phenylcarbazole
• SMILES: c1ccc(-c2cc(-c3cc(-c4cc5ccccc5c5ccccc45)cc(-n4c5ccccc5c5ccc(-c6ccccc6)cc54)c3)nc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)c2)cc1
• InChI: InChI=1S/C74H46N2/c1-3-20-47(21-4-1)49-38-39-61-60-30-14-18-37-71(60)76(72(61)46-49)54-41-52(64-43-50-24-7-8-25-55(50)56-26-9-10-27-57(56)64)40-53(42-54)69-44-51(48-22-5-2-6-23-48)45-70(75-69)63-32-19-36-68-73(63)62-31-13-17-35-67(62)74(68)65-33-15-11-28-58(65)59-29-12-16-34-66(59)74/h1-46H
• InChIKey: JVKNFBQQFVPDOI-UHFFFAOYSA-N
• XLogP: 19.16
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.20
LogP ≤ 5	19.16
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 9-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]-2-phenylcarbazole?

The IUPAC name of 9-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]-2-phenylcarbazole (CID 139500502) is 9-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]-2-phenylcarbazole.

What is the SMILES notation for 9-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]-2-phenylcarbazole?

The canonical SMILES for 9-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]-2-phenylcarbazole is c1ccc(-c2cc(-c3cc(-c4cc5ccccc5c5ccccc45)cc(-n4c5ccccc5c5ccc(-c6ccccc6)cc54)c3)nc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)c2)cc1.

What is the InChIKey of 9-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]-2-phenylcarbazole?

The InChIKey is JVKNFBQQFVPDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H46N2/c1-3-20-47(21-4-1)49-38-39-61-60-30-14-18-37-71(60)76(72(61)46-49)54-41-52(64-43-50-24-7-8-25-55(50)56-26-9-10-27-57(56)64)40-53(42-54)69-44-51(48-22-5-2-6-23-48)45-70(75-69)63-32-19-36-68-73(63)62-31-13-17-35-67(62)74(68)65-33-15-11-28-58(65)59-29-12-16-34-66(59)74/h1-46H.

What are the key properties of 9-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]-2-phenylcarbazole?

9-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]-2-phenylcarbazole has a molecular weight of 963.20 g/mol, XLogP of 19.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]-2-phenylcarbazole is sourced from PubChem (CID 139500502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).