3-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene

C52H30N4 — CID 130259647

About 3-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene

3-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene (PubChem CID 130259647) has the molecular formula C52H30N4 and a molecular weight of 710.84 g/mol. Its IUPAC name is 3-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 3-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene
• PubChem CID: 130259647
• Molecular Formula: C52H30N4
• Molecular Weight: 710.84 g/mol
• Exact Mass: 710.25
• IUPAC Name: 3-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene
• SMILES: c1ccc(-c2ccc(-c3nc(-n4c5cc6ccccc6cc5c5cc6c7ccccc7n7c8ccccc8c(c54)c67)nc4c3ccc3ccccc34)cc2)cc1
• InChI: InChI=1S/C52H30N4/c1-2-12-31(13-3-1)32-22-24-34(25-23-32)48-40-27-26-33-14-6-7-17-37(33)49(40)54-52(53-48)56-46-29-36-16-5-4-15-35(36)28-41(46)43-30-42-38-18-8-10-20-44(38)55-45-21-11-9-19-39(45)47(50(42)55)51(43)56/h1-30H
• InChIKey: KBLZAOPTNGFECW-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-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene?

The IUPAC name of 3-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene (CID 130259647) is 3-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene.

What is the SMILES notation for 3-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene?

The canonical SMILES for 3-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene is c1ccc(-c2ccc(-c3nc(-n4c5cc6ccccc6cc5c5cc6c7ccccc7n7c8ccccc8c(c54)c67)nc4c3ccc3ccccc34)cc2)cc1.

What is the InChIKey of 3-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene?

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

What are the key properties of 3-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene?

3-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-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-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene is sourced from PubChem (CID 130259647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).