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21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-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-decaene

C39H23N5S — CID 176627234

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-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-decaene
SMILESc1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-n3c4ccccc4c4c5cccc6c5n(c43)-c3ccccc3S6)n2)cc1
InChIInChI=1S/C39H23N5S/c1-2-12-25(13-3-1)36-40-37(27-22-21-24-11-4-5-14-26(24)23-27)42-39(41-36)44-30-17-7-6-15-28(30)34-29-16-10-20-33-35(29)43(38(34)44)31-18-8-9-19-32(31)45-33/h1-23H
InChIKeyVFYKEXDEXLMUHM-UHFFFAOYSA-N
MW593.72 g/mol
LogP9.86
Rot. Bonds3

About 21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-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-decaene

21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-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-decaene (PubChem CID 176627234) has the molecular formula C39H23N5S and a molecular weight of 593.72 g/mol. Its IUPAC name is 21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-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-decaene.

Molecular Properties

Compound Name21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-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-decaene
PubChem CID176627234
Molecular FormulaC39H23N5S
Molecular Weight593.72 g/mol
Exact Mass593.17
IUPAC Name21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-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-decaene
SMILESc1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-n3c4ccccc4c4c5cccc6c5n(c43)-c3ccccc3S6)n2)cc1
InChIInChI=1S/C39H23N5S/c1-2-12-25(13-3-1)36-40-37(27-22-21-24-11-4-5-14-26(24)23-27)42-39(41-36)44-30-17-7-6-15-28(30)34-29-16-10-20-33-35(29)43(38(34)44)31-18-8-9-19-32(31)45-33/h1-23H
InChIKeyVFYKEXDEXLMUHM-UHFFFAOYSA-N
XLogP9.86
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-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-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-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-decaene?
The IUPAC name of 21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-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-decaene (CID 176627234) is 21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-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-decaene.
What is the SMILES notation for 21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-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-decaene?
The canonical SMILES for 21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-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-decaene is c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-n3c4ccccc4c4c5cccc6c5n(c43)-c3ccccc3S6)n2)cc1.
What is the InChIKey of 21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-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-decaene?
The InChIKey is VFYKEXDEXLMUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N5S/c1-2-12-25(13-3-1)36-40-37(27-22-21-24-11-4-5-14-26(24)23-27)42-39(41-36)44-30-17-7-6-15-28(30)34-29-16-10-20-33-35(29)43(38(34)44)31-18-8-9-19-32(31)45-33/h1-23H.
What are the key properties of 21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-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-decaene?
21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-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-decaene has a molecular weight of 593.72 g/mol, XLogP of 9.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-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-decaene is sourced from PubChem (CID 176627234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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