22-[3-[6-(9-phenyl-11H-cyclohepta[h]quinolin-2-yl)-3-pyridinyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C52H33N3 — CID 146231081

About 22-[3-[6-(9-phenyl-11H-cyclohepta[h]quinolin-2-yl)-3-pyridinyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

22-[3-[6-(9-phenyl-11H-cyclohepta[h]quinolin-2-yl)-3-pyridinyl]phenyl]-21-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 146231081) has the molecular formula C52H33N3 and a molecular weight of 699.86 g/mol. Its IUPAC name is 22-[3-[6-(9-phenyl-11H-cyclohepta[h]quinolin-2-yl)-3-pyridinyl]phenyl]-21-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: 22-[3-[6-(9-phenyl-11H-cyclohepta[h]quinolin-2-yl)-3-pyridinyl]phenyl]-21-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: 146231081
• Molecular Formula: C52H33N3
• Molecular Weight: 699.86 g/mol
• Exact Mass: 699.27
• IUPAC Name: 22-[3-[6-(9-phenyl-11H-cyclohepta[h]quinolin-2-yl)-3-pyridinyl]phenyl]-21-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: C1=Cc2ccc3ccc(-c4ccc(-c5cccc(-c6nc7ccccc7c7c8ccccc8c8ccccc8c67)c5)cn4)nc3c2CC=C1c1ccccc1
• InChI: InChI=1S/C52H33N3/c1-2-11-33(12-3-1)34-21-22-35-23-24-36-26-30-48(55-51(36)40(35)28-25-34)47-29-27-39(32-53-47)37-13-10-14-38(31-37)52-50-44-18-7-5-16-42(44)41-15-4-6-17-43(41)49(50)45-19-8-9-20-46(45)54-52/h1-27,29-32H,28H2
• InChIKey: MRJIJUFWKGGIMI-UHFFFAOYSA-N
• XLogP: 13.29
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.86
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-[3-[6-(9-phenyl-11H-cyclohepta[h]quinolin-2-yl)-3-pyridinyl]phenyl]-21-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 22-[3-[6-(9-phenyl-11H-cyclohepta[h]quinolin-2-yl)-3-pyridinyl]phenyl]-21-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 146231081) is 22-[3-[6-(9-phenyl-11H-cyclohepta[h]quinolin-2-yl)-3-pyridinyl]phenyl]-21-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 22-[3-[6-(9-phenyl-11H-cyclohepta[h]quinolin-2-yl)-3-pyridinyl]phenyl]-21-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 22-[3-[6-(9-phenyl-11H-cyclohepta[h]quinolin-2-yl)-3-pyridinyl]phenyl]-21-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 C1=Cc2ccc3ccc(-c4ccc(-c5cccc(-c6nc7ccccc7c7c8ccccc8c8ccccc8c67)c5)cn4)nc3c2CC=C1c1ccccc1.

What is the InChIKey of 22-[3-[6-(9-phenyl-11H-cyclohepta[h]quinolin-2-yl)-3-pyridinyl]phenyl]-21-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 MRJIJUFWKGGIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3/c1-2-11-33(12-3-1)34-21-22-35-23-24-36-26-30-48(55-51(36)40(35)28-25-34)47-29-27-39(32-53-47)37-13-10-14-38(31-37)52-50-44-18-7-5-16-42(44)41-15-4-6-17-43(41)49(50)45-19-8-9-20-46(45)54-52/h1-27,29-32H,28H2.

What are the key properties of 22-[3-[6-(9-phenyl-11H-cyclohepta[h]quinolin-2-yl)-3-pyridinyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

22-[3-[6-(9-phenyl-11H-cyclohepta[h]quinolin-2-yl)-3-pyridinyl]phenyl]-21-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 699.86 g/mol, XLogP of 13.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-[6-(9-phenyl-11H-cyclohepta[h]quinolin-2-yl)-3-pyridinyl]phenyl]-21-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 146231081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).