4-[4-(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)phenyl]benzonitrile;3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[4-(4-phenylphenyl)quinazolin-2-yl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-(4-phenylquinazolin-2-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[3-(4-phenylquinazolin-2-yl)phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene

C177H103N11O — CID 159434726

About 4-[4-(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)phenyl]benzonitrile;3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[4-(4-phenylphenyl)quinazolin-2-yl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-(4-phenylquinazolin-2-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[3-(4-phenylquinazolin-2-yl)phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene

4-[4-(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)phenyl]benzonitrile;3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[4-(4-phenylphenyl)quinazolin-2-yl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-(4-phenylquinazolin-2-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[3-(4-phenylquinazolin-2-yl)phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene (PubChem CID 159434726) has the molecular formula C177H103N11O and a molecular weight of 2399.85 g/mol. Its IUPAC name is 4-[4-(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)phenyl]benzonitrile;3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[4-(4-phenylphenyl)quinazolin-2-yl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-(4-phenylquinazolin-2-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[3-(4-phenylquinazolin-2-yl)phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 4-[4-(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)phenyl]benzonitrile;3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[4-(4-phenylphenyl)quinazolin-2-yl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-(4-phenylquinazolin-2-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[3-(4-phenylquinazolin-2-yl)phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene
• PubChem CID: 159434726
• Molecular Formula: C177H103N11O
• Molecular Weight: 2399.85 g/mol
• Exact Mass: 2397.83
• IUPAC Name: 4-[4-(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)phenyl]benzonitrile;3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[4-(4-phenylphenyl)quinazolin-2-yl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-(4-phenylquinazolin-2-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[3-(4-phenylquinazolin-2-yl)phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene
• SMILES: N#Cc1ccc(-c2ccc(-n3c4ccccc4c4cc5c6c(cccc6c43)-c3ccccc3-5)cc2)cc1.c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc6c7c(cccc7c54)-c4ccccc4-6)nc4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5cc6c7c(cccc7c54)-c4ccccc4-6)c3)nc3ccccc23)cc1.c1ccc(-c2nc(-n3c4ccccc4c4cc5c6c(cccc6c43)-c3ccccc3-5)nc3ccccc23)cc1.c1ccc2c(c1)-c1cccc3c1c-2cc1c2ccccc2oc31
• InChI: InChI=1S/2C42H25N3.C36H21N3.C35H20N2.C22H12O/c1-2-12-26(13-3-1)40-33-19-6-8-22-37(33)43-42(44-40)27-14-10-15-28(24-27)45-38-23-9-7-18-31(38)36-25-35-30-17-5-4-16-29(30)32-20-11-21-34(39(32)35)41(36)45;1-2-11-26(12-3-1)27-21-23-28(24-22-27)40-33-16-6-8-19-37(33)43-42(44-40)45-38-20-9-7-15-31(38)36-25-35-30-14-5-4-13-29(30)32-17-10-18-34(39(32)35)41(36)45;1-2-11-22(12-3-1)34-27-16-6-8-19-31(27)37-36(38-34)39-32-20-9-7-15-25(32)30-21-29-24-14-5-4-13-23(24)26-17-10-18-28(33(26)29)35(30)39;36-21-22-12-14-23(15-13-22)24-16-18-25(19-17-24)37-33-11-4-3-8-28(33)32-20-31-27-7-2-1-6-26(27)29-9-5-10-30(34(29)31)35(32)37;1-2-7-14-13(6-1)16-9-5-10-17-21(16)18(14)12-19-15-8-3-4-11-20(15)23-22(17)19/h2*1-25H;1-21H;1-20H;1-12H
• InChIKey: LRKXYHMERWPYFZ-UHFFFAOYSA-N
• XLogP: 46.43
• TPSA: 133.99 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2399.85
LogP ≤ 5	46.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)phenyl]benzonitrile;3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[4-(4-phenylphenyl)quinazolin-2-yl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-(4-phenylquinazolin-2-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[3-(4-phenylquinazolin-2-yl)phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene?

The IUPAC name of 4-[4-(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)phenyl]benzonitrile;3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[4-(4-phenylphenyl)quinazolin-2-yl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-(4-phenylquinazolin-2-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[3-(4-phenylquinazolin-2-yl)phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene (CID 159434726) is 4-[4-(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)phenyl]benzonitrile;3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[4-(4-phenylphenyl)quinazolin-2-yl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-(4-phenylquinazolin-2-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[3-(4-phenylquinazolin-2-yl)phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene.

What is the SMILES notation for 4-[4-(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)phenyl]benzonitrile;3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[4-(4-phenylphenyl)quinazolin-2-yl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-(4-phenylquinazolin-2-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[3-(4-phenylquinazolin-2-yl)phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene?

The canonical SMILES for 4-[4-(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)phenyl]benzonitrile;3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[4-(4-phenylphenyl)quinazolin-2-yl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-(4-phenylquinazolin-2-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[3-(4-phenylquinazolin-2-yl)phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene is N#Cc1ccc(-c2ccc(-n3c4ccccc4c4cc5c6c(cccc6c43)-c3ccccc3-5)cc2)cc1.c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc6c7c(cccc7c54)-c4ccccc4-6)nc4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5cc6c7c(cccc7c54)-c4ccccc4-6)c3)nc3ccccc23)cc1.c1ccc(-c2nc(-n3c4ccccc4c4cc5c6c(cccc6c43)-c3ccccc3-5)nc3ccccc23)cc1.c1ccc2c(c1)-c1cccc3c1c-2cc1c2ccccc2oc31.

What is the InChIKey of 4-[4-(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)phenyl]benzonitrile;3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[4-(4-phenylphenyl)quinazolin-2-yl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-(4-phenylquinazolin-2-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[3-(4-phenylquinazolin-2-yl)phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene?

The InChIKey is LRKXYHMERWPYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C42H25N3.C36H21N3.C35H20N2.C22H12O/c1-2-12-26(13-3-1)40-33-19-6-8-22-37(33)43-42(44-40)27-14-10-15-28(24-27)45-38-23-9-7-18-31(38)36-25-35-30-17-5-4-16-29(30)32-20-11-21-34(39(32)35)41(36)45;1-2-11-26(12-3-1)27-21-23-28(24-22-27)40-33-16-6-8-19-37(33)43-42(44-40)45-38-20-9-7-15-31(38)36-25-35-30-14-5-4-13-29(30)32-17-10-18-34(39(32)35)41(36)45;1-2-11-22(12-3-1)34-27-16-6-8-19-31(27)37-36(38-34)39-32-20-9-7-15-25(32)30-21-29-24-14-5-4-13-23(24)26-17-10-18-28(33(26)29)35(30)39;36-21-22-12-14-23(15-13-22)24-16-18-25(19-17-24)37-33-11-4-3-8-28(33)32-20-31-27-7-2-1-6-26(27)29-9-5-10-30(34(29)31)35(32)37;1-2-7-14-13(6-1)16-9-5-10-17-21(16)18(14)12-19-15-8-3-4-11-20(15)23-22(17)19/h2*1-25H;1-21H;1-20H;1-12H.

What are the key properties of 4-[4-(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)phenyl]benzonitrile;3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[4-(4-phenylphenyl)quinazolin-2-yl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-(4-phenylquinazolin-2-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[3-(4-phenylquinazolin-2-yl)phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene?

4-[4-(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)phenyl]benzonitrile;3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[4-(4-phenylphenyl)quinazolin-2-yl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-(4-phenylquinazolin-2-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[3-(4-phenylquinazolin-2-yl)phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene has a molecular weight of 2399.85 g/mol, XLogP of 46.43, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)phenyl]benzonitrile;3-oxahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[4-(4-phenylphenyl)quinazolin-2-yl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-(4-phenylquinazolin-2-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene;3-[3-(4-phenylquinazolin-2-yl)phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene is sourced from PubChem (CID 159434726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).