3-[4-[(E)-2-[7-[9-(3,5-dimethylphenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-9-phenylcarbazole

C61H46N2 — CID 59236659

About 3-[4-[(E)-2-[7-[9-(3,5-dimethylphenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-9-phenylcarbazole

3-[4-[(E)-2-[7-[9-(3,5-dimethylphenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-9-phenylcarbazole (PubChem CID 59236659) has the molecular formula C61H46N2 and a molecular weight of 807.05 g/mol. Its IUPAC name is 3-[4-[(E)-2-[7-[9-(3,5-dimethylphenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[4-[(E)-2-[7-[9-(3,5-dimethylphenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-9-phenylcarbazole
• PubChem CID: 59236659
• Molecular Formula: C61H46N2
• Molecular Weight: 807.05 g/mol
• Exact Mass: 806.37
• IUPAC Name: 3-[4-[(E)-2-[7-[9-(3,5-dimethylphenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-9-phenylcarbazole
• SMILES: Cc1cc(C)cc(-n2c3ccccc3c3cc(-c4ccc5c(c4)C(C)(C)c4cc(/C=C/c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6)ccc4-5)ccc32)c1
• InChI: InChI=1S/C61H46N2/c1-39-32-40(2)34-48(33-39)63-58-17-11-9-15-52(58)54-37-45(27-31-60(54)63)46-25-29-50-49-28-22-42(35-55(49)61(3,4)56(50)38-46)19-18-41-20-23-43(24-21-41)44-26-30-59-53(36-44)51-14-8-10-16-57(51)62(59)47-12-6-5-7-13-47/h5-38H,1-4H3/b19-18+
• InChIKey: XMIHELFZXIRAQU-VHEBQXMUSA-N
• XLogP: 16.31
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.05
LogP ≤ 5	16.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-[7-[9-(3,5-dimethylphenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-9-phenylcarbazole?

The IUPAC name of 3-[4-[(E)-2-[7-[9-(3,5-dimethylphenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-9-phenylcarbazole (CID 59236659) is 3-[4-[(E)-2-[7-[9-(3,5-dimethylphenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-9-phenylcarbazole.

What is the SMILES notation for 3-[4-[(E)-2-[7-[9-(3,5-dimethylphenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-9-phenylcarbazole?

The canonical SMILES for 3-[4-[(E)-2-[7-[9-(3,5-dimethylphenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-9-phenylcarbazole is Cc1cc(C)cc(-n2c3ccccc3c3cc(-c4ccc5c(c4)C(C)(C)c4cc(/C=C/c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6)ccc4-5)ccc32)c1.

What is the InChIKey of 3-[4-[(E)-2-[7-[9-(3,5-dimethylphenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-9-phenylcarbazole?

The InChIKey is XMIHELFZXIRAQU-VHEBQXMUSA-N. The full InChI is InChI=1S/C61H46N2/c1-39-32-40(2)34-48(33-39)63-58-17-11-9-15-52(58)54-37-45(27-31-60(54)63)46-25-29-50-49-28-22-42(35-55(49)61(3,4)56(50)38-46)19-18-41-20-23-43(24-21-41)44-26-30-59-53(36-44)51-14-8-10-16-57(51)62(59)47-12-6-5-7-13-47/h5-38H,1-4H3/b19-18+.

What are the key properties of 3-[4-[(E)-2-[7-[9-(3,5-dimethylphenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-9-phenylcarbazole?

3-[4-[(E)-2-[7-[9-(3,5-dimethylphenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-9-phenylcarbazole has a molecular weight of 807.05 g/mol, XLogP of 16.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-2-[7-[9-(3,5-dimethylphenyl)carbazol-3-yl]-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-9-phenylcarbazole is sourced from PubChem (CID 59236659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).