22-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene

C37H22N4S — CID 134224728

IUPAC22-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5sc6ccc7ccccc7c6c5cc43)n2)cc1
InChIInChI=1S/C37H22N4S/c1-3-12-24(13-4-1)35-38-36(25-14-5-2-6-15-25)40-37(39-35)41-30-18-10-9-17-27(30)28-22-33-29(21-31(28)41)34-26-16-8-7-11-23(26)19-20-32(34)42-33/h1-22H
InChIKeyLFYUHJSMQXWYME-UHFFFAOYSA-N
MW554.68 g/mol
LogP9.82
Rot. Bonds3

About 22-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene

22-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene (PubChem CID 134224728) has the molecular formula C37H22N4S and a molecular weight of 554.68 g/mol. Its IUPAC name is 22-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name22-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
PubChem CID134224728
Molecular FormulaC37H22N4S
Molecular Weight554.68 g/mol
Exact Mass554.16
IUPAC Name22-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5sc6ccc7ccccc7c6c5cc43)n2)cc1
InChIInChI=1S/C37H22N4S/c1-3-12-24(13-4-1)35-38-36(25-14-5-2-6-15-25)40-37(39-35)41-30-18-10-9-17-27(30)28-22-33-29(21-31(28)41)34-26-16-8-7-11-23(26)19-20-32(34)42-33/h1-22H
InChIKeyLFYUHJSMQXWYME-UHFFFAOYSA-N
XLogP9.82
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.68
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 22-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
The IUPAC name of 22-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene (CID 134224728) is 22-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 22-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
The canonical SMILES for 22-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5sc6ccc7ccccc7c6c5cc43)n2)cc1.
What is the InChIKey of 22-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
The InChIKey is LFYUHJSMQXWYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N4S/c1-3-12-24(13-4-1)35-38-36(25-14-5-2-6-15-25)40-37(39-35)41-30-18-10-9-17-27(30)28-22-33-29(21-31(28)41)34-26-16-8-7-11-23(26)19-20-32(34)42-33/h1-22H.
What are the key properties of 22-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
22-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene has a molecular weight of 554.68 g/mol, XLogP of 9.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 134224728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).