3-[4-(4-phenylphenyl)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

C48H28N4 — CID 130259598

About 3-[4-(4-phenylphenyl)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)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 130259598) has the molecular formula C48H28N4 and a molecular weight of 660.78 g/mol. Its IUPAC name is 3-[4-(4-phenylphenyl)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)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: 130259598
• Molecular Formula: C48H28N4
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.23
• IUPAC Name: 3-[4-(4-phenylphenyl)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)nc4ccccc34)cc2)cc1
• InChI: InChI=1S/C48H28N4/c1-2-12-29(13-3-1)30-22-24-31(25-23-30)45-35-17-6-9-19-40(35)49-48(50-45)52-43-27-33-15-5-4-14-32(33)26-37(43)39-28-38-34-16-7-10-20-41(34)51-42-21-11-8-18-36(42)44(46(38)51)47(39)52/h1-28H
• InChIKey: VETKZESTFRYOKU-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.78
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-phenylphenyl)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)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 130259598) is 3-[4-(4-phenylphenyl)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)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)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)nc4ccccc34)cc2)cc1.

What is the InChIKey of 3-[4-(4-phenylphenyl)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 VETKZESTFRYOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4/c1-2-12-29(13-3-1)30-22-24-31(25-23-30)45-35-17-6-9-19-40(35)49-48(50-45)52-43-27-33-15-5-4-14-32(33)26-37(43)39-28-38-34-16-7-10-20-41(34)51-42-21-11-8-18-36(42)44(46(38)51)47(39)52/h1-28H.

What are the key properties of 3-[4-(4-phenylphenyl)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)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 660.78 g/mol, XLogP of 12.36, 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)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 130259598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).