3-(1-phenylbenzo[f]quinazolin-3-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

C46H26N4 — CID 130259111

About 3-(1-phenylbenzo[f]quinazolin-3-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-(1-phenylbenzo[f]quinazolin-3-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 130259111) has the molecular formula C46H26N4 and a molecular weight of 634.74 g/mol. Its IUPAC name is 3-(1-phenylbenzo[f]quinazolin-3-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-(1-phenylbenzo[f]quinazolin-3-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: 130259111
• Molecular Formula: C46H26N4
• Molecular Weight: 634.74 g/mol
• Exact Mass: 634.22
• IUPAC Name: 3-(1-phenylbenzo[f]quinazolin-3-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(-c2nc(-n3c4cc5ccccc5cc4c4cc5c6ccccc6n6c7ccccc7c(c43)c56)nc3ccc4ccccc4c23)cc1
• InChI: InChI=1S/C46H26N4/c1-2-13-28(14-3-1)43-41-31-17-7-6-12-27(31)22-23-37(41)47-46(48-43)50-40-25-30-16-5-4-15-29(30)24-34(40)36-26-35-32-18-8-10-20-38(32)49-39-21-11-9-19-33(39)42(44(35)49)45(36)50/h1-26H
• InChIKey: FXZGBQIBBMETCP-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.74
LogP ≤ 5	11.85
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-phenylbenzo[f]quinazolin-3-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-(1-phenylbenzo[f]quinazolin-3-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 130259111) is 3-(1-phenylbenzo[f]quinazolin-3-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-(1-phenylbenzo[f]quinazolin-3-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-(1-phenylbenzo[f]quinazolin-3-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(-c2nc(-n3c4cc5ccccc5cc4c4cc5c6ccccc6n6c7ccccc7c(c43)c56)nc3ccc4ccccc4c23)cc1.

What is the InChIKey of 3-(1-phenylbenzo[f]quinazolin-3-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 FXZGBQIBBMETCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4/c1-2-13-28(14-3-1)43-41-31-17-7-6-12-27(31)22-23-37(41)47-46(48-43)50-40-25-30-16-5-4-15-29(30)24-34(40)36-26-35-32-18-8-10-20-38(32)49-39-21-11-9-19-33(39)42(44(35)49)45(36)50/h1-26H.

What are the key properties of 3-(1-phenylbenzo[f]quinazolin-3-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-(1-phenylbenzo[f]quinazolin-3-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 634.74 g/mol, XLogP of 11.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-phenylbenzo[f]quinazolin-3-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 130259111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).