3-[2-(4-phenylphenyl)quinazolin-4-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

C48H28N4 — CID 130258381

About 3-[2-(4-phenylphenyl)quinazolin-4-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-[2-(4-phenylphenyl)quinazolin-4-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 130258381) has the molecular formula C48H28N4 and a molecular weight of 660.78 g/mol. Its IUPAC name is 3-[2-(4-phenylphenyl)quinazolin-4-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-[2-(4-phenylphenyl)quinazolin-4-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: 130258381
• Molecular Formula: C48H28N4
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.23
• IUPAC Name: 3-[2-(4-phenylphenyl)quinazolin-4-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)c4ccccc4n3)cc2)cc1
• InChI: InChI=1S/C48H28N4/c1-2-12-29(13-3-1)30-22-24-32(25-23-30)47-49-40-19-9-6-17-36(40)48(50-47)52-44-33-15-5-4-14-31(33)26-27-35(44)39-28-38-34-16-7-10-20-41(34)51-42-21-11-8-18-37(42)43(45(38)51)46(39)52/h1-28H
• InChIKey: HMXXTMJKSUXMNI-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-[2-(4-phenylphenyl)quinazolin-4-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-[2-(4-phenylphenyl)quinazolin-4-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 130258381) is 3-[2-(4-phenylphenyl)quinazolin-4-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-[2-(4-phenylphenyl)quinazolin-4-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-[2-(4-phenylphenyl)quinazolin-4-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)c4ccccc4n3)cc2)cc1.

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

What are the key properties of 3-[2-(4-phenylphenyl)quinazolin-4-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-[2-(4-phenylphenyl)quinazolin-4-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 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-[2-(4-phenylphenyl)quinazolin-4-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 130258381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).