N-benzyl-1-[9,9-dimethyl-7-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]fluoren-2-yl]-3-phenylpropane-1,3-diimine

C61H46N4 — CID 123960631

About N-benzyl-1-[9,9-dimethyl-7-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]fluoren-2-yl]-3-phenylpropane-1,3-diimine

N-benzyl-1-[9,9-dimethyl-7-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]fluoren-2-yl]-3-phenylpropane-1,3-diimine (PubChem CID 123960631) has the molecular formula C61H46N4 and a molecular weight of 835.07 g/mol. Its IUPAC name is N-benzyl-1-[9,9-dimethyl-7-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]fluoren-2-yl]-3-phenylpropane-1,3-diimine.

Molecular Properties

• Compound Name: N-benzyl-1-[9,9-dimethyl-7-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]fluoren-2-yl]-3-phenylpropane-1,3-diimine
• PubChem CID: 123960631
• Molecular Formula: C61H46N4
• Molecular Weight: 835.07 g/mol
• Exact Mass: 834.37
• IUPAC Name: N-benzyl-1-[9,9-dimethyl-7-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]fluoren-2-yl]-3-phenylpropane-1,3-diimine
• SMILES: [H]/N=C(/C/C(=N\Cc1ccccc1)c1ccc2c(c1)C(C)(C)c1cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)ccc1-2)c1ccccc1
• InChI: InChI=1S/C61H46N4/c1-61(2)53-36-44(56(63-39-40-16-6-3-7-17-40)38-55(62)41-18-8-4-9-19-41)26-30-47(53)48-31-29-46(37-54(48)61)65-58-25-15-13-23-50(58)52-35-43(28-33-60(52)65)42-27-32-59-51(34-42)49-22-12-14-24-57(49)64(59)45-20-10-5-11-21-45/h3-37,62H,38-39H2,1-2H3/b62-55-,63-56+
• InChIKey: KCZXKFALHNLFCJ-PUWYIAGOSA-N
• XLogP: 15.30
• TPSA: 46.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.07
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[9,9-dimethyl-7-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]fluoren-2-yl]-3-phenylpropane-1,3-diimine?

The IUPAC name of N-benzyl-1-[9,9-dimethyl-7-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]fluoren-2-yl]-3-phenylpropane-1,3-diimine (CID 123960631) is N-benzyl-1-[9,9-dimethyl-7-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]fluoren-2-yl]-3-phenylpropane-1,3-diimine.

What is the SMILES notation for N-benzyl-1-[9,9-dimethyl-7-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]fluoren-2-yl]-3-phenylpropane-1,3-diimine?

The canonical SMILES for N-benzyl-1-[9,9-dimethyl-7-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]fluoren-2-yl]-3-phenylpropane-1,3-diimine is [H]/N=C(/C/C(=N\Cc1ccccc1)c1ccc2c(c1)C(C)(C)c1cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)ccc1-2)c1ccccc1.

What is the InChIKey of N-benzyl-1-[9,9-dimethyl-7-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]fluoren-2-yl]-3-phenylpropane-1,3-diimine?

The InChIKey is KCZXKFALHNLFCJ-PUWYIAGOSA-N. The full InChI is InChI=1S/C61H46N4/c1-61(2)53-36-44(56(63-39-40-16-6-3-7-17-40)38-55(62)41-18-8-4-9-19-41)26-30-47(53)48-31-29-46(37-54(48)61)65-58-25-15-13-23-50(58)52-35-43(28-33-60(52)65)42-27-32-59-51(34-42)49-22-12-14-24-57(49)64(59)45-20-10-5-11-21-45/h3-37,62H,38-39H2,1-2H3/b62-55-,63-56+.

What are the key properties of N-benzyl-1-[9,9-dimethyl-7-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]fluoren-2-yl]-3-phenylpropane-1,3-diimine?

N-benzyl-1-[9,9-dimethyl-7-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]fluoren-2-yl]-3-phenylpropane-1,3-diimine has a molecular weight of 835.07 g/mol, XLogP of 15.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-1-[9,9-dimethyl-7-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]fluoren-2-yl]-3-phenylpropane-1,3-diimine is sourced from PubChem (CID 123960631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).