berkelium;2-[4-(4-carbazol-9-ylphenyl)phenyl]-3-methanidylphenanthro[9,10-d]imidazole

C40H26BkN3- — CID 160524789

About berkelium;2-[4-(4-carbazol-9-ylphenyl)phenyl]-3-methanidylphenanthro[9,10-d]imidazole

berkelium;2-[4-(4-carbazol-9-ylphenyl)phenyl]-3-methanidylphenanthro[9,10-d]imidazole (PubChem CID 160524789) has the molecular formula C40H26BkN3- and a molecular weight of 795.67 g/mol. Its IUPAC name is berkelium;2-[4-(4-carbazol-9-ylphenyl)phenyl]-3-methanidylphenanthro[9,10-d]imidazole.

Molecular Properties

• Compound Name: berkelium;2-[4-(4-carbazol-9-ylphenyl)phenyl]-3-methanidylphenanthro[9,10-d]imidazole
• PubChem CID: 160524789
• Molecular Formula: C40H26BkN3-
• Molecular Weight: 795.67 g/mol
• Exact Mass: 795.28
• IUPAC Name: berkelium;2-[4-(4-carbazol-9-ylphenyl)phenyl]-3-methanidylphenanthro[9,10-d]imidazole
• SMILES: [Bk].[CH2-]n1c(-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)nc2c3ccccc3c3ccccc3c21
• InChI: InChI=1S/C40H26N3.Bk/c1-42-39-35-15-5-3-11-31(35)30-10-2-4-14-34(30)38(39)41-40(42)28-20-18-26(19-21-28)27-22-24-29(25-23-27)43-36-16-8-6-12-32(36)33-13-7-9-17-37(33)43;/h2-25H,1H2;/q-1
• InChIKey: QVTGINWGBZYIAL-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.67
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of berkelium;2-[4-(4-carbazol-9-ylphenyl)phenyl]-3-methanidylphenanthro[9,10-d]imidazole?

The IUPAC name of berkelium;2-[4-(4-carbazol-9-ylphenyl)phenyl]-3-methanidylphenanthro[9,10-d]imidazole (CID 160524789) is berkelium;2-[4-(4-carbazol-9-ylphenyl)phenyl]-3-methanidylphenanthro[9,10-d]imidazole.

What is the SMILES notation for berkelium;2-[4-(4-carbazol-9-ylphenyl)phenyl]-3-methanidylphenanthro[9,10-d]imidazole?

The canonical SMILES for berkelium;2-[4-(4-carbazol-9-ylphenyl)phenyl]-3-methanidylphenanthro[9,10-d]imidazole is [Bk].[CH2-]n1c(-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)nc2c3ccccc3c3ccccc3c21.

What is the InChIKey of berkelium;2-[4-(4-carbazol-9-ylphenyl)phenyl]-3-methanidylphenanthro[9,10-d]imidazole?

The InChIKey is QVTGINWGBZYIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N3.Bk/c1-42-39-35-15-5-3-11-31(35)30-10-2-4-14-34(30)38(39)41-40(42)28-20-18-26(19-21-28)27-22-24-29(25-23-27)43-36-16-8-6-12-32(36)33-13-7-9-17-37(33)43;/h2-25H,1H2;/q-1;.

What are the key properties of berkelium;2-[4-(4-carbazol-9-ylphenyl)phenyl]-3-methanidylphenanthro[9,10-d]imidazole?

berkelium;2-[4-(4-carbazol-9-ylphenyl)phenyl]-3-methanidylphenanthro[9,10-d]imidazole has a molecular weight of 795.67 g/mol, XLogP of 10.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for berkelium;2-[4-(4-carbazol-9-ylphenyl)phenyl]-3-methanidylphenanthro[9,10-d]imidazole is sourced from PubChem (CID 160524789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).