12-[4-[6-phenyl-4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C52H33N3 — CID 139361461

About 12-[4-[6-phenyl-4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

12-[4-[6-phenyl-4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 139361461) has the molecular formula C52H33N3 and a molecular weight of 699.86 g/mol. Its IUPAC name is 12-[4-[6-phenyl-4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 12-[4-[6-phenyl-4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• PubChem CID: 139361461
• Molecular Formula: C52H33N3
• Molecular Weight: 699.86 g/mol
• Exact Mass: 699.27
• IUPAC Name: 12-[4-[6-phenyl-4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)cc4)nc4ccc(-c5ccccc5)cc34)cc2)cc1
• InChI: InChI=1S/C52H33N3/c1-3-11-34(12-4-1)36-19-21-38(22-20-36)51-45-31-42(35-13-5-2-6-14-35)25-29-47(45)53-52(54-51)39-23-27-43(28-24-39)55-48-30-26-37-15-9-10-18-44(37)50(48)46-32-40-16-7-8-17-41(40)33-49(46)55/h1-33H
• InChIKey: MCHIDAOUNJMWNK-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.86
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 12-[4-[6-phenyl-4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The IUPAC name of 12-[4-[6-phenyl-4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 139361461) is 12-[4-[6-phenyl-4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

What is the SMILES notation for 12-[4-[6-phenyl-4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The canonical SMILES for 12-[4-[6-phenyl-4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is c1ccc(-c2ccc(-c3nc(-c4ccc(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)cc4)nc4ccc(-c5ccccc5)cc34)cc2)cc1.

What is the InChIKey of 12-[4-[6-phenyl-4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The InChIKey is MCHIDAOUNJMWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3/c1-3-11-34(12-4-1)36-19-21-38(22-20-36)51-45-31-42(35-13-5-2-6-14-35)25-29-47(45)53-52(54-51)39-23-27-43(28-24-39)55-48-30-26-37-15-9-10-18-44(37)50(48)46-32-40-16-7-8-17-41(40)33-49(46)55/h1-33H.

What are the key properties of 12-[4-[6-phenyl-4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

12-[4-[6-phenyl-4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 699.86 g/mol, XLogP of 13.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[6-phenyl-4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 139361461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).