17-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-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

C53H31N5S2 — CID 176627423

About 17-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-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-(3-phenylphenyl)-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 176627423) has the molecular formula C53H31N5S2 and a molecular weight of 802.00 g/mol. Its IUPAC name is 17-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-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-(3-phenylphenyl)-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: 176627423
• Molecular Formula: C53H31N5S2
• Molecular Weight: 802.00 g/mol
• Exact Mass: 801.20
• IUPAC Name: 17-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-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(-c2cccc(-c3nc(-c4ccc5sc6ccccc6c5c4)nc(-c4ccc5c(c4)c4c6cccc7c6n(c4n5-c4ccccc4)-c4ccccc4S7)n3)c2)cc1
• InChI: InChI=1S/C53H31N5S2/c1-3-13-32(14-4-1)33-15-11-16-34(29-33)50-54-51(56-52(55-50)36-26-28-45-40(30-36)38-19-7-9-22-44(38)59-45)35-25-27-42-41(31-35)48-39-20-12-24-47-49(39)58(43-21-8-10-23-46(43)60-47)53(48)57(42)37-17-5-2-6-18-37/h1-31H
• InChIKey: YSVORHNQUIQNJD-UHFFFAOYSA-N
• XLogP: 14.41
• TPSA: 48.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.00
LogP ≤ 5	14.41
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-(3-phenylphenyl)-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-(3-phenylphenyl)-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 176627423) is 17-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-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-(3-phenylphenyl)-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-(3-phenylphenyl)-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(-c2cccc(-c3nc(-c4ccc5sc6ccccc6c5c4)nc(-c4ccc5c(c4)c4c6cccc7c6n(c4n5-c4ccccc4)-c4ccccc4S7)n3)c2)cc1.

What is the InChIKey of 17-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-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 YSVORHNQUIQNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N5S2/c1-3-13-32(14-4-1)33-15-11-16-34(29-33)50-54-51(56-52(55-50)36-26-28-45-40(30-36)38-19-7-9-22-44(38)59-45)35-25-27-42-41(31-35)48-39-20-12-24-47-49(39)58(43-21-8-10-23-46(43)60-47)53(48)57(42)37-17-5-2-6-18-37/h1-31H.

What are the key properties of 17-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-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-(3-phenylphenyl)-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 802.00 g/mol, XLogP of 14.41, 5 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-(3-phenylphenyl)-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 176627423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).