4-[2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-4-phenylquinazolin-6-yl]benzonitrile;12-[4-(4-naphthalen-2-yl-6-phenylquinazolin-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

C₉₇H₅₉N₇ — CID 161489719

About 4-[2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-4-phenylquinazolin-6-yl]benzonitrile;12-[4-(4-naphthalen-2-yl-6-phenylquinazolin-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

4-[2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-4-phenylquinazolin-6-yl]benzonitrile;12-[4-(4-naphthalen-2-yl-6-phenylquinazolin-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 161489719) has the molecular formula C₉₇H₅₉N₇ and a molecular weight of 1322.59 g/mol. Its IUPAC name is 4-[2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-4-phenylquinazolin-6-yl]benzonitrile;12-[4-(4-naphthalen-2-yl-6-phenylquinazolin-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: 4-[2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-4-phenylquinazolin-6-yl]benzonitrile;12-[4-(4-naphthalen-2-yl-6-phenylquinazolin-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: 161489719
• Molecular Formula: C₉₇H₅₉N₇
• Molecular Weight: 1322.59 g/mol
• Exact Mass: 1321.48
• IUPAC Name: 4-[2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-4-phenylquinazolin-6-yl]benzonitrile;12-[4-(4-naphthalen-2-yl-6-phenylquinazolin-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: N#Cc1ccc(-c2ccc3nc(-c4ccc(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)cc4)nc(-c4ccccc4)c3c2)cc1.c1ccc(-c2ccc3nc(-c4ccc(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)cc4)nc(-c4ccc5ccccc5c4)c3c2)cc1
• InChI: InChI=1S/C50H31N3.C47H28N4/c1-2-10-32(11-3-1)39-22-26-45-43(29-39)49(40-19-18-33-12-4-5-14-36(33)28-40)52-50(51-45)35-20-24-41(25-21-35)53-46-27-23-34-13-8-9-17-42(34)48(46)44-30-37-15-6-7-16-38(37)31-47(44)53;48-29-30-14-16-31(17-15-30)37-20-24-42-40(26-37)46(33-9-2-1-3-10-33)50-47(49-42)34-18-22-38(23-19-34)51-43-25-21-32-8-6-7-13-39(32)45(43)41-27-35-11-4-5-12-36(35)28-44(41)51/h1-31H;1-28H
• InChIKey: WFLGSNVJYDWXBK-UHFFFAOYSA-N
• XLogP: 25.09
• TPSA: 85.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1322.59
LogP ≤ 5	25.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-4-phenylquinazolin-6-yl]benzonitrile;12-[4-(4-naphthalen-2-yl-6-phenylquinazolin-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 4-[2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-4-phenylquinazolin-6-yl]benzonitrile;12-[4-(4-naphthalen-2-yl-6-phenylquinazolin-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 161489719) is 4-[2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-4-phenylquinazolin-6-yl]benzonitrile;12-[4-(4-naphthalen-2-yl-6-phenylquinazolin-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 4-[2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-4-phenylquinazolin-6-yl]benzonitrile;12-[4-(4-naphthalen-2-yl-6-phenylquinazolin-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 4-[2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-4-phenylquinazolin-6-yl]benzonitrile;12-[4-(4-naphthalen-2-yl-6-phenylquinazolin-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 N#Cc1ccc(-c2ccc3nc(-c4ccc(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)cc4)nc(-c4ccccc4)c3c2)cc1.c1ccc(-c2ccc3nc(-c4ccc(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)cc4)nc(-c4ccc5ccccc5c4)c3c2)cc1.

What is the InChIKey of 4-[2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-4-phenylquinazolin-6-yl]benzonitrile;12-[4-(4-naphthalen-2-yl-6-phenylquinazolin-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 WFLGSNVJYDWXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3.C47H28N4/c1-2-10-32(11-3-1)39-22-26-45-43(29-39)49(40-19-18-33-12-4-5-14-36(33)28-40)52-50(51-45)35-20-24-41(25-21-35)53-46-27-23-34-13-8-9-17-42(34)48(46)44-30-37-15-6-7-16-38(37)31-47(44)53;48-29-30-14-16-31(17-15-30)37-20-24-42-40(26-37)46(33-9-2-1-3-10-33)50-47(49-42)34-18-22-38(23-19-34)51-43-25-21-32-8-6-7-13-39(32)45(43)41-27-35-11-4-5-12-36(35)28-44(41)51/h1-31H;1-28H.

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

4-[2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-4-phenylquinazolin-6-yl]benzonitrile;12-[4-(4-naphthalen-2-yl-6-phenylquinazolin-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 1322.59 g/mol, XLogP of 25.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-4-phenylquinazolin-6-yl]benzonitrile;12-[4-(4-naphthalen-2-yl-6-phenylquinazolin-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 161489719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161489719 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.