21-[4-[5-methyl-6-(8-phenyl-1,10-phenanthrolin-2-yl)-2-pyridinyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C51H32N4 — CID 146231242

About 21-[4-[5-methyl-6-(8-phenyl-1,10-phenanthrolin-2-yl)-2-pyridinyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

21-[4-[5-methyl-6-(8-phenyl-1,10-phenanthrolin-2-yl)-2-pyridinyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 146231242) has the molecular formula C51H32N4 and a molecular weight of 700.85 g/mol. Its IUPAC name is 21-[4-[5-methyl-6-(8-phenyl-1,10-phenanthrolin-2-yl)-2-pyridinyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 21-[4-[5-methyl-6-(8-phenyl-1,10-phenanthrolin-2-yl)-2-pyridinyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• PubChem CID: 146231242
• Molecular Formula: C51H32N4
• Molecular Weight: 700.85 g/mol
• Exact Mass: 700.26
• IUPAC Name: 21-[4-[5-methyl-6-(8-phenyl-1,10-phenanthrolin-2-yl)-2-pyridinyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• SMILES: Cc1ccc(-c2ccc(-c3nc4c5ccccc5c5ccccc5c4c4ccccc34)cc2)nc1-c1ccc2ccc3cc(-c4ccccc4)cnc3c2n1
• InChI: InChI=1S/C51H32N4/c1-31-19-27-44(53-47(31)45-28-26-35-24-25-36-29-37(32-11-3-2-4-12-32)30-52-49(36)50(35)54-45)33-20-22-34(23-21-33)48-43-18-10-8-16-41(43)46-40-15-7-5-13-38(40)39-14-6-9-17-42(39)51(46)55-48/h2-30H,1H3
• InChIKey: YIFQAVWZIVDEGV-UHFFFAOYSA-N
• XLogP: 13.16
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.85
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-[4-[5-methyl-6-(8-phenyl-1,10-phenanthrolin-2-yl)-2-pyridinyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The IUPAC name of 21-[4-[5-methyl-6-(8-phenyl-1,10-phenanthrolin-2-yl)-2-pyridinyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 146231242) is 21-[4-[5-methyl-6-(8-phenyl-1,10-phenanthrolin-2-yl)-2-pyridinyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

What is the SMILES notation for 21-[4-[5-methyl-6-(8-phenyl-1,10-phenanthrolin-2-yl)-2-pyridinyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The canonical SMILES for 21-[4-[5-methyl-6-(8-phenyl-1,10-phenanthrolin-2-yl)-2-pyridinyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is Cc1ccc(-c2ccc(-c3nc4c5ccccc5c5ccccc5c4c4ccccc34)cc2)nc1-c1ccc2ccc3cc(-c4ccccc4)cnc3c2n1.

What is the InChIKey of 21-[4-[5-methyl-6-(8-phenyl-1,10-phenanthrolin-2-yl)-2-pyridinyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The InChIKey is YIFQAVWZIVDEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4/c1-31-19-27-44(53-47(31)45-28-26-35-24-25-36-29-37(32-11-3-2-4-12-32)30-52-49(36)50(35)54-45)33-20-22-34(23-21-33)48-43-18-10-8-16-41(43)46-40-15-7-5-13-38(40)39-14-6-9-17-42(39)51(46)55-48/h2-30H,1H3.

What are the key properties of 21-[4-[5-methyl-6-(8-phenyl-1,10-phenanthrolin-2-yl)-2-pyridinyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

21-[4-[5-methyl-6-(8-phenyl-1,10-phenanthrolin-2-yl)-2-pyridinyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 700.85 g/mol, XLogP of 13.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-[5-methyl-6-(8-phenyl-1,10-phenanthrolin-2-yl)-2-pyridinyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 146231242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).