2-(6-chrysen-2-ylisoquinolin-8-yl)-8-[2-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]benzo[c]phenanthren-7-yl]-1,10-phenanthroline

C70H42N6 — CID 137458955

About 2-(6-chrysen-2-ylisoquinolin-8-yl)-8-[2-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]benzo[c]phenanthren-7-yl]-1,10-phenanthroline

2-(6-chrysen-2-ylisoquinolin-8-yl)-8-[2-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]benzo[c]phenanthren-7-yl]-1,10-phenanthroline (PubChem CID 137458955) has the molecular formula C70H42N6 and a molecular weight of 967.15 g/mol. Its IUPAC name is 2-(6-chrysen-2-ylisoquinolin-8-yl)-8-[2-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]benzo[c]phenanthren-7-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-(6-chrysen-2-ylisoquinolin-8-yl)-8-[2-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]benzo[c]phenanthren-7-yl]-1,10-phenanthroline
• PubChem CID: 137458955
• Molecular Formula: C70H42N6
• Molecular Weight: 967.15 g/mol
• Exact Mass: 966.35
• IUPAC Name: 2-(6-chrysen-2-ylisoquinolin-8-yl)-8-[2-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]benzo[c]phenanthren-7-yl]-1,10-phenanthroline
• SMILES: Cn1cnc2ccc(-c3cccc(-c4ccc5ccc6c(-c7cnc8c(ccc9ccc(-c%10cc(-c%11ccc%12c(ccc%13c%14ccccc%14ccc%12%13)c%11)cc%11ccncc%10%11)nc98)c7)cc7ccccc7c6c5c4)n3)cc21
• InChI: InChI=1S/C70H42N6/c1-76-40-73-66-28-22-49(37-67(66)76)64-12-6-11-63(74-64)48-15-13-42-18-26-58-59(34-45-8-3-5-10-55(45)68(58)60(42)35-48)52-33-50-16-14-43-21-27-65(75-70(43)69(50)72-38-52)61-36-51(32-47-29-30-71-39-62(47)61)44-19-23-54-46(31-44)20-25-56-53-9-4-2-7-41(53)17-24-57(54)56/h2-40H,1H3
• InChIKey: XHUULMYKAZVZOB-UHFFFAOYSA-N
• XLogP: 17.87
• TPSA: 69.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.15
LogP ≤ 5	17.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-chrysen-2-ylisoquinolin-8-yl)-8-[2-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]benzo[c]phenanthren-7-yl]-1,10-phenanthroline?

The IUPAC name of 2-(6-chrysen-2-ylisoquinolin-8-yl)-8-[2-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]benzo[c]phenanthren-7-yl]-1,10-phenanthroline (CID 137458955) is 2-(6-chrysen-2-ylisoquinolin-8-yl)-8-[2-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]benzo[c]phenanthren-7-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-(6-chrysen-2-ylisoquinolin-8-yl)-8-[2-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]benzo[c]phenanthren-7-yl]-1,10-phenanthroline?

The canonical SMILES for 2-(6-chrysen-2-ylisoquinolin-8-yl)-8-[2-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]benzo[c]phenanthren-7-yl]-1,10-phenanthroline is Cn1cnc2ccc(-c3cccc(-c4ccc5ccc6c(-c7cnc8c(ccc9ccc(-c%10cc(-c%11ccc%12c(ccc%13c%14ccccc%14ccc%12%13)c%11)cc%11ccncc%10%11)nc98)c7)cc7ccccc7c6c5c4)n3)cc21.

What is the InChIKey of 2-(6-chrysen-2-ylisoquinolin-8-yl)-8-[2-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]benzo[c]phenanthren-7-yl]-1,10-phenanthroline?

The InChIKey is XHUULMYKAZVZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H42N6/c1-76-40-73-66-28-22-49(37-67(66)76)64-12-6-11-63(74-64)48-15-13-42-18-26-58-59(34-45-8-3-5-10-55(45)68(58)60(42)35-48)52-33-50-16-14-43-21-27-65(75-70(43)69(50)72-38-52)61-36-51(32-47-29-30-71-39-62(47)61)44-19-23-54-46(31-44)20-25-56-53-9-4-2-7-41(53)17-24-57(54)56/h2-40H,1H3.

What are the key properties of 2-(6-chrysen-2-ylisoquinolin-8-yl)-8-[2-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]benzo[c]phenanthren-7-yl]-1,10-phenanthroline?

2-(6-chrysen-2-ylisoquinolin-8-yl)-8-[2-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]benzo[c]phenanthren-7-yl]-1,10-phenanthroline has a molecular weight of 967.15 g/mol, XLogP of 17.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-chrysen-2-ylisoquinolin-8-yl)-8-[2-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]benzo[c]phenanthren-7-yl]-1,10-phenanthroline is sourced from PubChem (CID 137458955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).