12-[3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C52H33N3 — CID 129149674

About 12-[3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 129149674) has the molecular formula C52H33N3 and a molecular weight of 699.86 g/mol. Its IUPAC name is 12-[3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 129149674
• Molecular Formula: C52H33N3
• Molecular Weight: 699.86 g/mol
• Exact Mass: 699.27
• IUPAC Name: 12-[3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: c1ccc(-c2ccc(-c3ccc(-c4nc(-c5cccc(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)c5)nc5ccccc45)cc3)cc2)cc1
• InChI: InChI=1S/C52H33N3/c1-2-11-34(12-3-1)35-21-23-36(24-22-35)37-25-27-40(28-26-37)51-45-19-8-9-20-46(45)53-52(54-51)41-15-10-16-42(33-41)55-47-31-29-38-13-4-6-17-43(38)49(47)50-44-18-7-5-14-39(44)30-32-48(50)55/h1-33H
• InChIKey: KOLRSZKKVOFTIV-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-[3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 129149674) is 12-[3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2ccc(-c3ccc(-c4nc(-c5cccc(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)c5)nc5ccccc45)cc3)cc2)cc1.

What is the InChIKey of 12-[3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

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

What are the key properties of 12-[3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-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-[3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 129149674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).