16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-thia-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-2-one

C45H26N6OS — CID 156870580

About 16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-thia-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-2-one

16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-thia-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-2-one (PubChem CID 156870580) has the molecular formula C45H26N6OS and a molecular weight of 698.81 g/mol. Its IUPAC name is 16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-thia-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-2-one.

Molecular Properties

• Compound Name: 16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-thia-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-2-one
• PubChem CID: 156870580
• Molecular Formula: C45H26N6OS
• Molecular Weight: 698.81 g/mol
• Exact Mass: 698.19
• IUPAC Name: 16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-thia-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-2-one
• SMILES: O=c1c2cc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5ccccc45)c3cc2sc2nc3ccccc3n12
• InChI: InChI=1S/C45H26N6OS/c52-44-34-25-33-31-19-9-11-21-36(31)50(39(33)26-40(34)53-45-46-35-20-10-12-22-38(35)51(44)45)37-24-23-32(29-17-7-8-18-30(29)37)43-48-41(27-13-3-1-4-14-27)47-42(49-43)28-15-5-2-6-16-28/h1-26H
• InChIKey: MXIJEMATLCTBAB-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 77.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.81
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-thia-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-2-one?

The IUPAC name of 16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-thia-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-2-one (CID 156870580) is 16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-thia-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-2-one.

What is the SMILES notation for 16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-thia-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-2-one?

The canonical SMILES for 16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-thia-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-2-one is O=c1c2cc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5ccccc45)c3cc2sc2nc3ccccc3n12.

What is the InChIKey of 16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-thia-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-2-one?

The InChIKey is MXIJEMATLCTBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N6OS/c52-44-34-25-33-31-19-9-11-21-36(31)50(39(33)26-40(34)53-45-46-35-20-10-12-22-38(35)51(44)45)37-24-23-32(29-17-7-8-18-30(29)37)43-48-41(27-13-3-1-4-14-27)47-42(49-43)28-15-5-2-6-16-28/h1-26H.

What are the key properties of 16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-thia-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-2-one?

16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-thia-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-2-one has a molecular weight of 698.81 g/mol, XLogP of 10.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-thia-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-2-one is sourced from PubChem (CID 156870580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).