13-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene

C56H33N3 — CID 162472733

About 13-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene

13-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene (PubChem CID 162472733) has the molecular formula C56H33N3 and a molecular weight of 747.90 g/mol. Its IUPAC name is 13-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 13-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
• PubChem CID: 162472733
• Molecular Formula: C56H33N3
• Molecular Weight: 747.90 g/mol
• Exact Mass: 747.27
• IUPAC Name: 13-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
• SMILES: c1ccc2c(-c3ccc(-c4nc(-n5c6ccc7c8ccccc8c8ccccc8c7c6c6ccc7ccccc7c65)nc5c4ccc4ccccc45)cc3)cccc2c1
• InChI: InChI=1S/C56H33N3/c1-4-16-39-34(12-1)15-11-23-40(39)37-24-26-38(27-25-37)53-49-31-29-35-13-2-5-17-41(35)54(49)58-56(57-53)59-50-33-32-47-45-21-8-7-19-43(45)44-20-9-10-22-46(44)51(47)52(50)48-30-28-36-14-3-6-18-42(36)55(48)59/h1-33H
• InChIKey: BPJRQMWYMWONEJ-UHFFFAOYSA-N
• XLogP: 14.98
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.90
LogP ≤ 5	14.98
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 13-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?

The IUPAC name of 13-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene (CID 162472733) is 13-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene.

What is the SMILES notation for 13-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?

The canonical SMILES for 13-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene is c1ccc2c(-c3ccc(-c4nc(-n5c6ccc7c8ccccc8c8ccccc8c7c6c6ccc7ccccc7c65)nc5c4ccc4ccccc45)cc3)cccc2c1.

What is the InChIKey of 13-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?

The InChIKey is BPJRQMWYMWONEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N3/c1-4-16-39-34(12-1)15-11-23-40(39)37-24-26-38(27-25-37)53-49-31-29-35-13-2-5-17-41(35)54(49)58-56(57-53)59-50-33-32-47-45-21-8-7-19-43(45)44-20-9-10-22-46(44)51(47)52(50)48-30-28-36-14-3-6-18-42(36)55(48)59/h1-33H.

What are the key properties of 13-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?

13-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene has a molecular weight of 747.90 g/mol, XLogP of 14.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 162472733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).