11,14-diphenyl-8-thia-1,12,13-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,9,11,13,15-heptaene

C24H15N3S — CID 12887665

IUPAC11,14-diphenyl-8-thia-1,12,13-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,9,11,13,15-heptaene
SMILESc1ccc(-c2nnc(-c3ccccc3)c3c2cn2c4ccccc4sc32)cc1
InChIInChI=1S/C24H15N3S/c1-3-9-16(10-4-1)22-18-15-27-19-13-7-8-14-20(19)28-24(27)21(18)23(26-25-22)17-11-5-2-6-12-17/h1-15H
InChIKeyPUKMGRDMXFAHOK-UHFFFAOYSA-N
MW377.47 g/mol
LogP6.43
Rot. Bonds2

About 11,14-diphenyl-8-thia-1,12,13-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,9,11,13,15-heptaene

11,14-diphenyl-8-thia-1,12,13-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,9,11,13,15-heptaene (PubChem CID 12887665) has the molecular formula C24H15N3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 11,14-diphenyl-8-thia-1,12,13-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,9,11,13,15-heptaene.

Molecular Properties

Compound Name11,14-diphenyl-8-thia-1,12,13-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,9,11,13,15-heptaene
PubChem CID12887665
Molecular FormulaC24H15N3S
Molecular Weight377.47 g/mol
Exact Mass377.10
IUPAC Name11,14-diphenyl-8-thia-1,12,13-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,9,11,13,15-heptaene
SMILESc1ccc(-c2nnc(-c3ccccc3)c3c2cn2c4ccccc4sc32)cc1
InChIInChI=1S/C24H15N3S/c1-3-9-16(10-4-1)22-18-15-27-19-13-7-8-14-20(19)28-24(27)21(18)23(26-25-22)17-11-5-2-6-12-17/h1-15H
InChIKeyPUKMGRDMXFAHOK-UHFFFAOYSA-N
XLogP6.43
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.47
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11,14-diphenyl-8-thia-1,12,13-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,9,11,13,15-heptaene?
The IUPAC name of 11,14-diphenyl-8-thia-1,12,13-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,9,11,13,15-heptaene (CID 12887665) is 11,14-diphenyl-8-thia-1,12,13-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,9,11,13,15-heptaene.
What is the SMILES notation for 11,14-diphenyl-8-thia-1,12,13-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,9,11,13,15-heptaene?
The canonical SMILES for 11,14-diphenyl-8-thia-1,12,13-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,9,11,13,15-heptaene is c1ccc(-c2nnc(-c3ccccc3)c3c2cn2c4ccccc4sc32)cc1.
What is the InChIKey of 11,14-diphenyl-8-thia-1,12,13-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,9,11,13,15-heptaene?
The InChIKey is PUKMGRDMXFAHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3S/c1-3-9-16(10-4-1)22-18-15-27-19-13-7-8-14-20(19)28-24(27)21(18)23(26-25-22)17-11-5-2-6-12-17/h1-15H.
What are the key properties of 11,14-diphenyl-8-thia-1,12,13-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,9,11,13,15-heptaene?
11,14-diphenyl-8-thia-1,12,13-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,9,11,13,15-heptaene has a molecular weight of 377.47 g/mol, XLogP of 6.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,14-diphenyl-8-thia-1,12,13-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,9,11,13,15-heptaene is sourced from PubChem (CID 12887665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).