6-(3-phenylphenyl)-2-[14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]pyrimido[5,4-c]quinolin-5-one

C53H33N5O — CID 146647234

About 6-(3-phenylphenyl)-2-[14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]pyrimido[5,4-c]quinolin-5-one

6-(3-phenylphenyl)-2-[14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]pyrimido[5,4-c]quinolin-5-one (PubChem CID 146647234) has the molecular formula C53H33N5O and a molecular weight of 755.88 g/mol. Its IUPAC name is 6-(3-phenylphenyl)-2-[14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]pyrimido[5,4-c]quinolin-5-one.

Molecular Properties

• Compound Name: 6-(3-phenylphenyl)-2-[14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]pyrimido[5,4-c]quinolin-5-one
• PubChem CID: 146647234
• Molecular Formula: C53H33N5O
• Molecular Weight: 755.88 g/mol
• Exact Mass: 755.27
• IUPAC Name: 6-(3-phenylphenyl)-2-[14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]pyrimido[5,4-c]quinolin-5-one
• SMILES: O=c1c2cnc(-n3c4ccccc4c4c5c6ccccc6n(-c6cccc(-c7ccccc7)c6)c5ccc43)nc2c2ccccc2n1-c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C53H33N5O/c59-52-43-33-54-53(55-51(43)42-25-9-12-28-46(42)57(52)39-22-14-20-37(32-39)35-17-5-2-6-18-35)58-45-27-11-8-24-41(45)50-48(58)30-29-47-49(50)40-23-7-10-26-44(40)56(47)38-21-13-19-36(31-38)34-15-3-1-4-16-34/h1-33H
• InChIKey: RYBOMIGJVFTNRH-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 57.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.88
LogP ≤ 5	12.46
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 6-(3-phenylphenyl)-2-[14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]pyrimido[5,4-c]quinolin-5-one?

The IUPAC name of 6-(3-phenylphenyl)-2-[14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]pyrimido[5,4-c]quinolin-5-one (CID 146647234) is 6-(3-phenylphenyl)-2-[14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]pyrimido[5,4-c]quinolin-5-one.

What is the SMILES notation for 6-(3-phenylphenyl)-2-[14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]pyrimido[5,4-c]quinolin-5-one?

The canonical SMILES for 6-(3-phenylphenyl)-2-[14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]pyrimido[5,4-c]quinolin-5-one is O=c1c2cnc(-n3c4ccccc4c4c5c6ccccc6n(-c6cccc(-c7ccccc7)c6)c5ccc43)nc2c2ccccc2n1-c1cccc(-c2ccccc2)c1.

What is the InChIKey of 6-(3-phenylphenyl)-2-[14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]pyrimido[5,4-c]quinolin-5-one?

The InChIKey is RYBOMIGJVFTNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N5O/c59-52-43-33-54-53(55-51(43)42-25-9-12-28-46(42)57(52)39-22-14-20-37(32-39)35-17-5-2-6-18-35)58-45-27-11-8-24-41(45)50-48(58)30-29-47-49(50)40-23-7-10-26-44(40)56(47)38-21-13-19-36(31-38)34-15-3-1-4-16-34/h1-33H.

What are the key properties of 6-(3-phenylphenyl)-2-[14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]pyrimido[5,4-c]quinolin-5-one?

6-(3-phenylphenyl)-2-[14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]pyrimido[5,4-c]quinolin-5-one has a molecular weight of 755.88 g/mol, XLogP of 12.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-phenylphenyl)-2-[14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]pyrimido[5,4-c]quinolin-5-one is sourced from PubChem (CID 146647234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).