4-[4-naphthalen-2-yl-6-[3-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile

C46H26N6S — CID 176627880

About 4-[4-naphthalen-2-yl-6-[3-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile

4-[4-naphthalen-2-yl-6-[3-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 176627880) has the molecular formula C46H26N6S and a molecular weight of 694.82 g/mol. Its IUPAC name is 4-[4-naphthalen-2-yl-6-[3-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-naphthalen-2-yl-6-[3-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 176627880
• Molecular Formula: C46H26N6S
• Molecular Weight: 694.82 g/mol
• Exact Mass: 694.19
• IUPAC Name: 4-[4-naphthalen-2-yl-6-[3-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5c6cccc7c6n(c54)-c4ccccc4S7)c3)nc(-c3ccc4ccccc4c3)n2)cc1
• InChI: InChI=1S/C46H26N6S/c47-27-28-19-21-30(22-20-28)43-48-44(50-45(49-43)33-24-23-29-9-1-2-10-31(29)25-33)32-11-7-12-34(26-32)51-37-15-4-3-13-35(37)41-36-14-8-18-40-42(36)52(46(41)51)38-16-5-6-17-39(38)53-40/h1-26H
• InChIKey: ZXGMHFWUSHMNCM-UHFFFAOYSA-N
• XLogP: 11.40
• TPSA: 72.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.82
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-naphthalen-2-yl-6-[3-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 4-[4-naphthalen-2-yl-6-[3-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile (CID 176627880) is 4-[4-naphthalen-2-yl-6-[3-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 4-[4-naphthalen-2-yl-6-[3-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 4-[4-naphthalen-2-yl-6-[3-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5c6cccc7c6n(c54)-c4ccccc4S7)c3)nc(-c3ccc4ccccc4c3)n2)cc1.

What is the InChIKey of 4-[4-naphthalen-2-yl-6-[3-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is ZXGMHFWUSHMNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N6S/c47-27-28-19-21-30(22-20-28)43-48-44(50-45(49-43)33-24-23-29-9-1-2-10-31(29)25-33)32-11-7-12-34(26-32)51-37-15-4-3-13-35(37)41-36-14-8-18-40-42(36)52(46(41)51)38-16-5-6-17-39(38)53-40/h1-26H.

What are the key properties of 4-[4-naphthalen-2-yl-6-[3-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?

4-[4-naphthalen-2-yl-6-[3-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 694.82 g/mol, XLogP of 11.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-naphthalen-2-yl-6-[3-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 176627880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).