2-(18,27-diphenyl-9,18,27-triazaheptacyclo[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-9-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile

C57H34N6 — CID 170050439

About 2-(18,27-diphenyl-9,18,27-triazaheptacyclo[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-9-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile

2-(18,27-diphenyl-9,18,27-triazaheptacyclo[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-9-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile (PubChem CID 170050439) has the molecular formula C57H34N6 and a molecular weight of 802.94 g/mol. Its IUPAC name is 2-(18,27-diphenyl-9,18,27-triazaheptacyclo[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-9-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-(18,27-diphenyl-9,18,27-triazaheptacyclo[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-9-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile
• PubChem CID: 170050439
• Molecular Formula: C57H34N6
• Molecular Weight: 802.94 g/mol
• Exact Mass: 802.28
• IUPAC Name: 2-(18,27-diphenyl-9,18,27-triazaheptacyclo[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-9-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile
• SMILES: N#Cc1cc(-c2nc(-c3ccccc3)nc3ccccc23)ccc1-n1c2ccccc2c2c3c(c4ccccc4n3-c3ccccc3)c3c(c4ccccc4n3-c3ccccc3)c21
• InChI: InChI=1S/C57H34N6/c58-35-38-34-37(53-41-24-10-14-28-45(41)59-57(60-53)36-18-4-1-5-19-36)32-33-46(38)63-49-31-17-13-27-44(49)52-55-50(42-25-11-15-29-47(42)61(55)39-20-6-2-7-21-39)54-51(56(52)63)43-26-12-16-30-48(43)62(54)40-22-8-3-9-23-40/h1-34H
• InChIKey: BSNOMIRUFBYZSP-UHFFFAOYSA-N
• XLogP: 14.13
• TPSA: 64.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.94
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(18,27-diphenyl-9,18,27-triazaheptacyclo[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-9-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile?

The IUPAC name of 2-(18,27-diphenyl-9,18,27-triazaheptacyclo[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-9-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile (CID 170050439) is 2-(18,27-diphenyl-9,18,27-triazaheptacyclo[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-9-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile.

What is the SMILES notation for 2-(18,27-diphenyl-9,18,27-triazaheptacyclo[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-9-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile?

The canonical SMILES for 2-(18,27-diphenyl-9,18,27-triazaheptacyclo[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-9-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile is N#Cc1cc(-c2nc(-c3ccccc3)nc3ccccc23)ccc1-n1c2ccccc2c2c3c(c4ccccc4n3-c3ccccc3)c3c(c4ccccc4n3-c3ccccc3)c21.

What is the InChIKey of 2-(18,27-diphenyl-9,18,27-triazaheptacyclo[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-9-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile?

The InChIKey is BSNOMIRUFBYZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N6/c58-35-38-34-37(53-41-24-10-14-28-45(41)59-57(60-53)36-18-4-1-5-19-36)32-33-46(38)63-49-31-17-13-27-44(49)52-55-50(42-25-11-15-29-47(42)61(55)39-20-6-2-7-21-39)54-51(56(52)63)43-26-12-16-30-48(43)62(54)40-22-8-3-9-23-40/h1-34H.

What are the key properties of 2-(18,27-diphenyl-9,18,27-triazaheptacyclo[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-9-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile?

2-(18,27-diphenyl-9,18,27-triazaheptacyclo[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-9-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile has a molecular weight of 802.94 g/mol, XLogP of 14.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(18,27-diphenyl-9,18,27-triazaheptacyclo[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-9-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile is sourced from PubChem (CID 170050439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).