3-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene

C52H31N3 — CID 163789043

About 3-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene

3-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene (PubChem CID 163789043) has the molecular formula C52H31N3 and a molecular weight of 697.84 g/mol. Its IUPAC name is 3-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 3-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene
• PubChem CID: 163789043
• Molecular Formula: C52H31N3
• Molecular Weight: 697.84 g/mol
• Exact Mass: 697.25
• IUPAC Name: 3-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene
• SMILES: c1ccc2c(-c3ccc(-c4nc(-n5c6c7ccccc7ccc6c6ccc7c8ccccc8c8ccccc8c7c65)nc5ccccc45)cc3)cccc2c1
• InChI: InChI=1S/C52H31N3/c1-3-15-36-32(12-1)14-11-22-37(36)34-24-26-35(27-25-34)49-46-21-9-10-23-47(46)53-52(54-49)55-50-38-16-4-2-13-33(38)28-29-44(50)45-31-30-43-41-19-6-5-17-39(41)40-18-7-8-20-42(40)48(43)51(45)55/h1-31H
• InChIKey: MVBXFZNGKILXAJ-UHFFFAOYSA-N
• XLogP: 13.83
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.84
LogP ≤ 5	13.83
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 3-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene?

The IUPAC name of 3-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene (CID 163789043) is 3-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene.

What is the SMILES notation for 3-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene?

The canonical SMILES for 3-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene is c1ccc2c(-c3ccc(-c4nc(-n5c6c7ccccc7ccc6c6ccc7c8ccccc8c8ccccc8c7c65)nc5ccccc45)cc3)cccc2c1.

What is the InChIKey of 3-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene?

The InChIKey is MVBXFZNGKILXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3/c1-3-15-36-32(12-1)14-11-22-37(36)34-24-26-35(27-25-34)49-46-21-9-10-23-47(46)53-52(54-49)55-50-38-16-4-2-13-33(38)28-29-44(50)45-31-30-43-41-19-6-5-17-39(41)40-18-7-8-20-42(40)48(43)51(45)55/h1-31H.

What are the key properties of 3-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene?

3-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene has a molecular weight of 697.84 g/mol, XLogP of 13.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 163789043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).