4-[4-[4-phenyl-6-[3-(9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile

C58H34N6S — CID 118634452

About 4-[4-[4-phenyl-6-[3-(9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile

4-[4-[4-phenyl-6-[3-(9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 118634452) has the molecular formula C58H34N6S and a molecular weight of 847.02 g/mol. Its IUPAC name is 4-[4-[4-phenyl-6-[3-(9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-phenyl-6-[3-(9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 118634452
• Molecular Formula: C58H34N6S
• Molecular Weight: 847.02 g/mol
• Exact Mass: 846.26
• IUPAC Name: 4-[4-[4-phenyl-6-[3-(9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-n5c6ccccc6c6c5c5sc7ccccc7c5c5c7ccccc7n(-c7ccccc7)c56)c4)n3)cc2)cc1
• InChI: InChI=1S/C58H34N6S/c59-35-36-26-28-37(29-27-36)38-30-32-40(33-31-38)57-60-56(39-14-3-1-4-15-39)61-58(62-57)41-16-13-19-43(34-41)64-48-24-11-8-21-45(48)52-53-50(51-46-22-9-12-25-49(46)65-55(51)54(52)64)44-20-7-10-23-47(44)63(53)42-17-5-2-6-18-42/h1-34H
• InChIKey: VSLCGOMAGRXUAV-UHFFFAOYSA-N
• XLogP: 14.97
• TPSA: 72.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.02
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-phenyl-6-[3-(9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 4-[4-[4-phenyl-6-[3-(9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 118634452) is 4-[4-[4-phenyl-6-[3-(9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

What is the SMILES notation for 4-[4-[4-phenyl-6-[3-(9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The canonical SMILES for 4-[4-[4-phenyl-6-[3-(9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-n5c6ccccc6c6c5c5sc7ccccc7c5c5c7ccccc7n(-c7ccccc7)c56)c4)n3)cc2)cc1.

What is the InChIKey of 4-[4-[4-phenyl-6-[3-(9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The InChIKey is VSLCGOMAGRXUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N6S/c59-35-36-26-28-37(29-27-36)38-30-32-40(33-31-38)57-60-56(39-14-3-1-4-15-39)61-58(62-57)41-16-13-19-43(34-41)64-48-24-11-8-21-45(48)52-53-50(51-46-22-9-12-25-49(46)65-55(51)54(52)64)44-20-7-10-23-47(44)63(53)42-17-5-2-6-18-42/h1-34H.

What are the key properties of 4-[4-[4-phenyl-6-[3-(9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

4-[4-[4-phenyl-6-[3-(9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 847.02 g/mol, XLogP of 14.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-phenyl-6-[3-(9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 118634452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).