17-(4,6-diphenyl-2-pyridinyl)-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

C30H18N4S — CID 118205037

IUPAC17-(4,6-diphenyl-2-pyridinyl)-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(-c2cc(-c3ccccc3)nc(-n3c4csc5c4c4c3cccc4n3nccc53)c2)cc1
InChIInChI=1S/C30H18N4S/c1-3-8-19(9-4-1)21-16-22(20-10-5-2-6-11-20)32-27(17-21)33-23-12-7-13-24-28(23)29-26(33)18-35-30(29)25-14-15-31-34(24)25/h1-18H
InChIKeyWYJNKSYYTVPFKU-UHFFFAOYSA-N
MW466.57 g/mol
LogP7.81
Rot. Bonds3

About 17-(4,6-diphenyl-2-pyridinyl)-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-2-pyridinyl)-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 118205037) has the molecular formula C30H18N4S and a molecular weight of 466.57 g/mol. Its IUPAC name is 17-(4,6-diphenyl-2-pyridinyl)-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-2-pyridinyl)-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 CID118205037
Molecular FormulaC30H18N4S
Molecular Weight466.57 g/mol
Exact Mass466.13
IUPAC Name17-(4,6-diphenyl-2-pyridinyl)-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(-c2cc(-c3ccccc3)nc(-n3c4csc5c4c4c3cccc4n3nccc53)c2)cc1
InChIInChI=1S/C30H18N4S/c1-3-8-19(9-4-1)21-16-22(20-10-5-2-6-11-20)32-27(17-21)33-23-12-7-13-24-28(23)29-26(33)18-35-30(29)25-14-15-31-34(24)25/h1-18H
InChIKeyWYJNKSYYTVPFKU-UHFFFAOYSA-N
XLogP7.81
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 17-(4,6-diphenyl-2-pyridinyl)-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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Frequently Asked Questions

What is the IUPAC name of 17-(4,6-diphenyl-2-pyridinyl)-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-2-pyridinyl)-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 118205037) is 17-(4,6-diphenyl-2-pyridinyl)-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-2-pyridinyl)-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-2-pyridinyl)-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(-c2cc(-c3ccccc3)nc(-n3c4csc5c4c4c3cccc4n3nccc53)c2)cc1.
What is the InChIKey of 17-(4,6-diphenyl-2-pyridinyl)-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 WYJNKSYYTVPFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N4S/c1-3-8-19(9-4-1)21-16-22(20-10-5-2-6-11-20)32-27(17-21)33-23-12-7-13-24-28(23)29-26(33)18-35-30(29)25-14-15-31-34(24)25/h1-18H.
What are the key properties of 17-(4,6-diphenyl-2-pyridinyl)-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-2-pyridinyl)-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 466.57 g/mol, XLogP of 7.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4,6-diphenyl-2-pyridinyl)-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 118205037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).