2-[18,27-bis(2-cyanophenyl)-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-(2,6-diphenylpyrimidin-4-yl)benzonitrile

C61H34N8 — CID 177100785

About 2-[18,27-bis(2-cyanophenyl)-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-(2,6-diphenylpyrimidin-4-yl)benzonitrile

2-[18,27-bis(2-cyanophenyl)-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-(2,6-diphenylpyrimidin-4-yl)benzonitrile (PubChem CID 177100785) has the molecular formula C61H34N8 and a molecular weight of 879.00 g/mol. Its IUPAC name is 2-[18,27-bis(2-cyanophenyl)-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-(2,6-diphenylpyrimidin-4-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-[18,27-bis(2-cyanophenyl)-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-(2,6-diphenylpyrimidin-4-yl)benzonitrile
• PubChem CID: 177100785
• Molecular Formula: C61H34N8
• Molecular Weight: 879.00 g/mol
• Exact Mass: 878.29
• IUPAC Name: 2-[18,27-bis(2-cyanophenyl)-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-(2,6-diphenylpyrimidin-4-yl)benzonitrile
• SMILES: N#Cc1ccccc1-n1c2ccccc2c2c1c1c3ccccc3n(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3C#N)c1c1c3ccccc3n(-c3ccccc3C#N)c21
• InChI: InChI=1S/C61H34N8/c62-35-41-21-7-12-26-49(41)67-52-28-14-9-23-44(52)55-58-56(45-24-10-15-29-53(45)68(58)50-27-13-8-22-42(50)36-63)60-57(59(55)67)46-25-11-16-30-54(46)69(60)51-32-31-40(33-43(51)37-64)48-34-47(38-17-3-1-4-18-38)65-61(66-48)39-19-5-2-6-20-39/h1-34H
• InChIKey: FTUXZKGOJFXZEO-UHFFFAOYSA-N
• XLogP: 14.38
• TPSA: 111.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.00
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[18,27-bis(2-cyanophenyl)-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-(2,6-diphenylpyrimidin-4-yl)benzonitrile?

The IUPAC name of 2-[18,27-bis(2-cyanophenyl)-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-(2,6-diphenylpyrimidin-4-yl)benzonitrile (CID 177100785) is 2-[18,27-bis(2-cyanophenyl)-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-(2,6-diphenylpyrimidin-4-yl)benzonitrile.

What is the SMILES notation for 2-[18,27-bis(2-cyanophenyl)-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-(2,6-diphenylpyrimidin-4-yl)benzonitrile?

The canonical SMILES for 2-[18,27-bis(2-cyanophenyl)-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-(2,6-diphenylpyrimidin-4-yl)benzonitrile is N#Cc1ccccc1-n1c2ccccc2c2c1c1c3ccccc3n(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3C#N)c1c1c3ccccc3n(-c3ccccc3C#N)c21.

What is the InChIKey of 2-[18,27-bis(2-cyanophenyl)-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-(2,6-diphenylpyrimidin-4-yl)benzonitrile?

The InChIKey is FTUXZKGOJFXZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H34N8/c62-35-41-21-7-12-26-49(41)67-52-28-14-9-23-44(52)55-58-56(45-24-10-15-29-53(45)68(58)50-27-13-8-22-42(50)36-63)60-57(59(55)67)46-25-11-16-30-54(46)69(60)51-32-31-40(33-43(51)37-64)48-34-47(38-17-3-1-4-18-38)65-61(66-48)39-19-5-2-6-20-39/h1-34H.

What are the key properties of 2-[18,27-bis(2-cyanophenyl)-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-(2,6-diphenylpyrimidin-4-yl)benzonitrile?

2-[18,27-bis(2-cyanophenyl)-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-(2,6-diphenylpyrimidin-4-yl)benzonitrile has a molecular weight of 879.00 g/mol, XLogP of 14.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[18,27-bis(2-cyanophenyl)-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-(2,6-diphenylpyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 177100785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).