3-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene

C52H30N4 — CID 130259115

About 3-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene

3-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene (PubChem CID 130259115) has the molecular formula C52H30N4 and a molecular weight of 710.84 g/mol. Its IUPAC name is 3-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 3-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
• PubChem CID: 130259115
• Molecular Formula: C52H30N4
• Molecular Weight: 710.84 g/mol
• Exact Mass: 710.25
• IUPAC Name: 3-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
• SMILES: c1ccc(-c2ccc(-c3nc(-n4c5c6ccccc6ccc5c5cc6c7ccccc7n7c8ccccc8c(c54)c67)nc4ccc5ccccc5c34)cc2)cc1
• InChI: InChI=1S/C52H30N4/c1-2-12-31(13-3-1)32-22-24-35(25-23-32)48-46-36-16-6-4-14-33(36)27-29-43(46)53-52(54-48)56-49-37-17-7-5-15-34(37)26-28-39(49)42-30-41-38-18-8-10-20-44(38)55-45-21-11-9-19-40(45)47(50(41)55)51(42)56/h1-30H
• InChIKey: CLOZRMKPRFGBJO-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.84
LogP ≤ 5	13.52
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 3-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

The IUPAC name of 3-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene (CID 130259115) is 3-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene.

What is the SMILES notation for 3-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

The canonical SMILES for 3-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene is c1ccc(-c2ccc(-c3nc(-n4c5c6ccccc6ccc5c5cc6c7ccccc7n7c8ccccc8c(c54)c67)nc4ccc5ccccc5c34)cc2)cc1.

What is the InChIKey of 3-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

The InChIKey is CLOZRMKPRFGBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4/c1-2-12-31(13-3-1)32-22-24-35(25-23-32)48-46-36-16-6-4-14-33(36)27-29-43(46)53-52(54-48)56-49-37-17-7-5-15-34(37)26-28-39(49)42-30-41-38-18-8-10-20-44(38)55-45-21-11-9-19-40(45)47(50(41)55)51(42)56/h1-30H.

What are the key properties of 3-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

3-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene has a molecular weight of 710.84 g/mol, XLogP of 13.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene is sourced from PubChem (CID 130259115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).