12-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene

C37H22N4S — CID 134224730

IUPAC12-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4cc5c(cc4c4ccc6ccccc6c43)sc3ccccc35)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)41-31-21-30-27-17-9-10-18-32(27)42-33(30)22-29(31)28-20-19-23-11-7-8-16-26(23)34(28)41/h1-22H
InChIKeyAGIQIGCGHCAGCJ-UHFFFAOYSA-N
MW554.68 g/mol
LogP9.82
Rot. Bonds3

About 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene

12-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene (PubChem CID 134224730) has the molecular formula C37H22N4S and a molecular weight of 554.68 g/mol. Its IUPAC name is 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene.

Molecular Properties

Compound Name12-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
PubChem CID134224730
Molecular FormulaC37H22N4S
Molecular Weight554.68 g/mol
Exact Mass554.16
IUPAC Name12-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4cc5c(cc4c4ccc6ccccc6c43)sc3ccccc35)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)41-31-21-30-27-17-9-10-18-32(27)42-33(30)22-29(31)28-20-19-23-11-7-8-16-26(23)34(28)41/h1-22H
InChIKeyAGIQIGCGHCAGCJ-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 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?
The IUPAC name of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene (CID 134224730) is 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene.
What is the SMILES notation for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?
The canonical SMILES for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cc5c(cc4c4ccc6ccccc6c43)sc3ccccc35)n2)cc1.
What is the InChIKey of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?
The InChIKey is AGIQIGCGHCAGCJ-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)41-31-21-30-27-17-9-10-18-32(27)42-33(30)22-29(31)28-20-19-23-11-7-8-16-26(23)34(28)41/h1-22H.
What are the key properties of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-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 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene is sourced from PubChem (CID 134224730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).