5-(27-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-18-yl)-2-(4-phenylquinazolin-2-yl)benzonitrile

C51H29N5O — CID 154993412

About 5-(27-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-18-yl)-2-(4-phenylquinazolin-2-yl)benzonitrile

5-(27-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-18-yl)-2-(4-phenylquinazolin-2-yl)benzonitrile (PubChem CID 154993412) has the molecular formula C51H29N5O and a molecular weight of 727.83 g/mol. Its IUPAC name is 5-(27-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-18-yl)-2-(4-phenylquinazolin-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 5-(27-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-18-yl)-2-(4-phenylquinazolin-2-yl)benzonitrile
• PubChem CID: 154993412
• Molecular Formula: C51H29N5O
• Molecular Weight: 727.83 g/mol
• Exact Mass: 727.24
• IUPAC Name: 5-(27-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-18-yl)-2-(4-phenylquinazolin-2-yl)benzonitrile
• SMILES: N#Cc1cc(-n2c3ccccc3c3c4oc5ccccc5c4c4c(c5ccccc5n4-c4ccccc4)c32)ccc1-c1nc(-c2ccccc2)c2ccccc2n1
• InChI: InChI=1S/C51H29N5O/c52-30-32-29-34(27-28-35(32)51-53-40-23-11-7-19-36(40)47(54-51)31-15-3-1-4-16-31)56-42-25-13-9-21-38(42)45-48(56)44-37-20-8-12-24-41(37)55(33-17-5-2-6-18-33)49(44)46-39-22-10-14-26-43(39)57-50(45)46/h1-29H
• InChIKey: UNCDRYRJVCCORT-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 5-(27-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-18-yl)-2-(4-phenylquinazolin-2-yl)benzonitrile?

The IUPAC name of 5-(27-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-18-yl)-2-(4-phenylquinazolin-2-yl)benzonitrile (CID 154993412) is 5-(27-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-18-yl)-2-(4-phenylquinazolin-2-yl)benzonitrile.

What is the SMILES notation for 5-(27-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-18-yl)-2-(4-phenylquinazolin-2-yl)benzonitrile?

The canonical SMILES for 5-(27-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-18-yl)-2-(4-phenylquinazolin-2-yl)benzonitrile is N#Cc1cc(-n2c3ccccc3c3c4oc5ccccc5c4c4c(c5ccccc5n4-c4ccccc4)c32)ccc1-c1nc(-c2ccccc2)c2ccccc2n1.

What is the InChIKey of 5-(27-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-18-yl)-2-(4-phenylquinazolin-2-yl)benzonitrile?

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

What are the key properties of 5-(27-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-18-yl)-2-(4-phenylquinazolin-2-yl)benzonitrile?

5-(27-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-18-yl)-2-(4-phenylquinazolin-2-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 5-(27-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-18-yl)-2-(4-phenylquinazolin-2-yl)benzonitrile is sourced from PubChem (CID 154993412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).