2-(18-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile

C51H29N5O — CID 170051634

About 2-(18-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile

2-(18-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile (PubChem CID 170051634) has the molecular formula C51H29N5O and a molecular weight of 727.83 g/mol. Its IUPAC name is 2-(18-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-(18-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile
• PubChem CID: 170051634
• Molecular Formula: C51H29N5O
• Molecular Weight: 727.83 g/mol
• Exact Mass: 727.24
• IUPAC Name: 2-(18-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile
• SMILES: N#Cc1cc(-c2nc(-c3ccccc3)nc3ccccc23)ccc1-n1c2ccccc2c2c3c(c4ccccc4n3-c3ccccc3)c3oc4ccccc4c3c21
• InChI: InChI=1S/C51H29N5O/c52-30-33-29-32(47-35-19-7-11-23-39(35)53-51(54-47)31-15-3-1-4-16-31)27-28-40(33)56-42-25-13-8-20-36(42)44-48-45(50-46(49(44)56)38-22-10-14-26-43(38)57-50)37-21-9-12-24-41(37)55(48)34-17-5-2-6-18-34/h1-29H
• InChIKey: NSYJPOHLYIQSIU-UHFFFAOYSA-N
• XLogP: 12.93
• TPSA: 72.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.83
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(18-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile?

The IUPAC name of 2-(18-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile (CID 170051634) is 2-(18-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile.

What is the SMILES notation for 2-(18-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile?

The canonical SMILES for 2-(18-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile is N#Cc1cc(-c2nc(-c3ccccc3)nc3ccccc23)ccc1-n1c2ccccc2c2c3c(c4ccccc4n3-c3ccccc3)c3oc4ccccc4c3c21.

What is the InChIKey of 2-(18-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile?

The InChIKey is NSYJPOHLYIQSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N5O/c52-30-33-29-32(47-35-19-7-11-23-39(35)53-51(54-47)31-15-3-1-4-16-31)27-28-40(33)56-42-25-13-8-20-36(42)44-48-45(50-46(49(44)56)38-22-10-14-26-43(38)57-50)37-21-9-12-24-41(37)55(48)34-17-5-2-6-18-34/h1-29H.

What are the key properties of 2-(18-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile?

2-(18-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile has a molecular weight of 727.83 g/mol, XLogP of 12.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(18-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile is sourced from PubChem (CID 170051634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).