12-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene

C52H32N4 — CID 118331220

About 12-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene

12-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene (PubChem CID 118331220) has the molecular formula C52H32N4 and a molecular weight of 712.86 g/mol. Its IUPAC name is 12-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 12-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene
• PubChem CID: 118331220
• Molecular Formula: C52H32N4
• Molecular Weight: 712.86 g/mol
• Exact Mass: 712.26
• IUPAC Name: 12-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-n5c6ccccc6c6ccc7c(cc8c9ccccc9c9ccccc9n87)c65)cc4)nc4ccccc34)cc2)cc1
• InChI: InChI=1S/C52H32N4/c1-2-12-33(13-3-1)34-22-24-35(25-23-34)50-43-18-6-9-19-45(43)53-52(54-50)36-26-28-37(29-27-36)55-46-20-10-8-17-41(46)42-30-31-48-44(51(42)55)32-49-40-16-5-4-14-38(40)39-15-7-11-21-47(39)56(48)49/h1-32H
• InChIKey: MOKDEJMRMZGPHA-UHFFFAOYSA-N
• XLogP: 13.44
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.86
LogP ≤ 5	13.44
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 12-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?

The IUPAC name of 12-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene (CID 118331220) is 12-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene.

What is the SMILES notation for 12-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?

The canonical SMILES for 12-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene is c1ccc(-c2ccc(-c3nc(-c4ccc(-n5c6ccccc6c6ccc7c(cc8c9ccccc9c9ccccc9n87)c65)cc4)nc4ccccc34)cc2)cc1.

What is the InChIKey of 12-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?

The InChIKey is MOKDEJMRMZGPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4/c1-2-12-33(13-3-1)34-22-24-35(25-23-34)50-43-18-6-9-19-45(43)53-52(54-50)36-26-28-37(29-27-36)55-46-20-10-8-17-41(46)42-30-31-48-44(51(42)55)32-49-40-16-5-4-14-38(40)39-15-7-11-21-47(39)56(48)49/h1-32H.

What are the key properties of 12-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?

12-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene has a molecular weight of 712.86 g/mol, XLogP of 13.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 118331220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).