17-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenyl-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(20),16,18-decaene

C47H27N5S2 — CID 176627350

About 17-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenyl-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(20),16,18-decaene

17-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenyl-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(20),16,18-decaene (PubChem CID 176627350) has the molecular formula C47H27N5S2 and a molecular weight of 725.90 g/mol. Its IUPAC name is 17-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenyl-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(20),16,18-decaene.

Molecular Properties

• Compound Name: 17-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenyl-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(20),16,18-decaene
• PubChem CID: 176627350
• Molecular Formula: C47H27N5S2
• Molecular Weight: 725.90 g/mol
• Exact Mass: 725.17
• IUPAC Name: 17-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenyl-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(20),16,18-decaene
• SMILES: c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3ccc4c(c3)c3c5cccc6c5n(c3n4-c3ccccc3)-c3ccccc3S6)n2)cc1
• InChI: InChI=1S/C47H27N5S2/c1-3-12-28(13-4-1)44-48-45(50-46(49-44)30-23-25-39-34(26-30)32-16-7-9-19-38(32)53-39)29-22-24-36-35(27-29)42-33-17-11-21-41-43(33)52(37-18-8-10-20-40(37)54-41)47(42)51(36)31-14-5-2-6-15-31/h1-27H
• InChIKey: RZZZRIYAOISPJH-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 48.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.90
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 17-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenyl-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(20),16,18-decaene?

The IUPAC name of 17-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenyl-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(20),16,18-decaene (CID 176627350) is 17-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenyl-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(20),16,18-decaene.

What is the SMILES notation for 17-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenyl-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(20),16,18-decaene?

The canonical SMILES for 17-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenyl-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(20),16,18-decaene is c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3ccc4c(c3)c3c5cccc6c5n(c3n4-c3ccccc3)-c3ccccc3S6)n2)cc1.

What is the InChIKey of 17-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenyl-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(20),16,18-decaene?

The InChIKey is RZZZRIYAOISPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N5S2/c1-3-12-28(13-4-1)44-48-45(50-46(49-44)30-23-25-39-34(26-30)32-16-7-9-19-38(32)53-39)29-22-24-36-35(27-29)42-33-17-11-21-41-43(33)52(37-18-8-10-20-40(37)54-41)47(42)51(36)31-14-5-2-6-15-31/h1-27H.

What are the key properties of 17-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenyl-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(20),16,18-decaene?

17-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenyl-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(20),16,18-decaene has a molecular weight of 725.90 g/mol, XLogP of 12.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenyl-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(20),16,18-decaene is sourced from PubChem (CID 176627350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).