3-(4-methylphenyl)-10-phenyl-5-pyridin-3-yl-7-thia-1,3,4,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene

C24H17N5S — CID 146036485

IUPAC3-(4-methylphenyl)-10-phenyl-5-pyridin-3-yl-7-thia-1,3,4,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene
SMILESCc1ccc(-n2nc(-c3cccnc3)c3sc4nc(-c5ccccc5)cn4c32)cc1
InChIInChI=1S/C24H17N5S/c1-16-9-11-19(12-10-16)29-23-22(21(27-29)18-8-5-13-25-14-18)30-24-26-20(15-28(23)24)17-6-3-2-4-7-17/h2-15H,1H3
InChIKeyWDELVMZMXUKKSZ-UHFFFAOYSA-N
MW407.50 g/mol
LogP5.77
Rot. Bonds3

About 3-(4-methylphenyl)-10-phenyl-5-pyridin-3-yl-7-thia-1,3,4,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene

3-(4-methylphenyl)-10-phenyl-5-pyridin-3-yl-7-thia-1,3,4,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene (PubChem CID 146036485) has the molecular formula C24H17N5S and a molecular weight of 407.50 g/mol. Its IUPAC name is 3-(4-methylphenyl)-10-phenyl-5-pyridin-3-yl-7-thia-1,3,4,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene.

Molecular Properties

Compound Name3-(4-methylphenyl)-10-phenyl-5-pyridin-3-yl-7-thia-1,3,4,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene
PubChem CID146036485
Molecular FormulaC24H17N5S
Molecular Weight407.50 g/mol
Exact Mass407.12
IUPAC Name3-(4-methylphenyl)-10-phenyl-5-pyridin-3-yl-7-thia-1,3,4,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene
SMILESCc1ccc(-n2nc(-c3cccnc3)c3sc4nc(-c5ccccc5)cn4c32)cc1
InChIInChI=1S/C24H17N5S/c1-16-9-11-19(12-10-16)29-23-22(21(27-29)18-8-5-13-25-14-18)30-24-26-20(15-28(23)24)17-6-3-2-4-7-17/h2-15H,1H3
InChIKeyWDELVMZMXUKKSZ-UHFFFAOYSA-N
XLogP5.77
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.50
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-methylphenyl)-10-phenyl-5-pyridin-3-yl-7-thia-1,3,4,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-10-phenyl-5-pyridin-3-yl-7-thia-1,3,4,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene?
The IUPAC name of 3-(4-methylphenyl)-10-phenyl-5-pyridin-3-yl-7-thia-1,3,4,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene (CID 146036485) is 3-(4-methylphenyl)-10-phenyl-5-pyridin-3-yl-7-thia-1,3,4,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene.
What is the SMILES notation for 3-(4-methylphenyl)-10-phenyl-5-pyridin-3-yl-7-thia-1,3,4,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene?
The canonical SMILES for 3-(4-methylphenyl)-10-phenyl-5-pyridin-3-yl-7-thia-1,3,4,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene is Cc1ccc(-n2nc(-c3cccnc3)c3sc4nc(-c5ccccc5)cn4c32)cc1.
What is the InChIKey of 3-(4-methylphenyl)-10-phenyl-5-pyridin-3-yl-7-thia-1,3,4,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene?
The InChIKey is WDELVMZMXUKKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5S/c1-16-9-11-19(12-10-16)29-23-22(21(27-29)18-8-5-13-25-14-18)30-24-26-20(15-28(23)24)17-6-3-2-4-7-17/h2-15H,1H3.
What are the key properties of 3-(4-methylphenyl)-10-phenyl-5-pyridin-3-yl-7-thia-1,3,4,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene?
3-(4-methylphenyl)-10-phenyl-5-pyridin-3-yl-7-thia-1,3,4,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene has a molecular weight of 407.50 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-10-phenyl-5-pyridin-3-yl-7-thia-1,3,4,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene is sourced from PubChem (CID 146036485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).