17-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene

C28H16N6S — CID 118204806

IUPAC17-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4csc5c4c4c3cccc4n3nccc53)n2)cc1
InChIInChI=1S/C28H16N6S/c1-3-8-17(9-4-1)26-30-27(18-10-5-2-6-11-18)32-28(31-26)33-19-12-7-13-20-23(19)24-22(33)16-35-25(24)21-14-15-29-34(20)21/h1-16H
InChIKeyBNRYQDCVWJEWMY-UHFFFAOYSA-N
MW468.55 g/mol
LogP6.60
Rot. Bonds3

About 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene

17-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene (PubChem CID 118204806) has the molecular formula C28H16N6S and a molecular weight of 468.55 g/mol. Its IUPAC name is 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene.

Molecular Properties

Compound Name17-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene
PubChem CID118204806
Molecular FormulaC28H16N6S
Molecular Weight468.55 g/mol
Exact Mass468.12
IUPAC Name17-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4csc5c4c4c3cccc4n3nccc53)n2)cc1
InChIInChI=1S/C28H16N6S/c1-3-8-17(9-4-1)26-30-27(18-10-5-2-6-11-18)32-28(31-26)33-19-12-7-13-20-23(19)24-22(33)16-35-25(24)21-14-15-29-34(20)21/h1-16H
InChIKeyBNRYQDCVWJEWMY-UHFFFAOYSA-N
XLogP6.60
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene with MolForge

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Related Compounds

18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene
CID 118205034
20-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene
CID 129229746
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(6-phenyl-2-pyridinyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 118504570
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166563611
18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene
CID 118205032
5,12-bis(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[3,2-c]carbazole sulfide
CID 158568390
9-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-4-[9-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-4-yl]carbazole
CID 176871191
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole
CID 170268493
9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 146491413
25-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-26-phenyl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene
CID 163519018
6-[4-pyridin-4-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]thieno[3,2-c]carbazole
CID 118229376
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[4-(6-phenyl-2-pyridinyl)phenyl]indolo[3,2-c]carbazole
CID 174179677

Frequently Asked Questions

What is the IUPAC name of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene?
The IUPAC name of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene (CID 118204806) is 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene.
What is the SMILES notation for 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene?
The canonical SMILES for 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4csc5c4c4c3cccc4n3nccc53)n2)cc1.
What is the InChIKey of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene?
The InChIKey is BNRYQDCVWJEWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N6S/c1-3-8-17(9-4-1)26-30-27(18-10-5-2-6-11-18)32-28(31-26)33-19-12-7-13-20-23(19)24-22(33)16-35-25(24)21-14-15-29-34(20)21/h1-16H.
What are the key properties of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene?
17-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene has a molecular weight of 468.55 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene is sourced from PubChem (CID 118204806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).