6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaene

C24H14N2S2 — CID 118881856

IUPAC6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaene
SMILESc1ccc(C2=Nc3ccc4c5c(ccc(c35)S2)N=C(c2ccccc2)S4)cc1
InChIInChI=1S/C24H14N2S2/c1-3-7-15(8-4-1)23-25-17-11-14-20-22-18(12-13-19(27-23)21(17)22)26-24(28-20)16-9-5-2-6-10-16/h1-14H
InChIKeyKSNRITLPFRETKO-UHFFFAOYSA-N
MW394.52 g/mol
LogP7.21
Rot. Bonds2

About 6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaene

6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaene (PubChem CID 118881856) has the molecular formula C24H14N2S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaene.

Molecular Properties

Compound Name6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaene
PubChem CID118881856
Molecular FormulaC24H14N2S2
Molecular Weight394.52 g/mol
Exact Mass394.06
IUPAC Name6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaene
SMILESc1ccc(C2=Nc3ccc4c5c(ccc(c35)S2)N=C(c2ccccc2)S4)cc1
InChIInChI=1S/C24H14N2S2/c1-3-7-15(8-4-1)23-25-17-11-14-20-22-18(12-13-19(27-23)21(17)22)26-24(28-20)16-9-5-2-6-10-16/h1-14H
InChIKeyKSNRITLPFRETKO-UHFFFAOYSA-N
XLogP7.21
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaene?
The IUPAC name of 6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaene (CID 118881856) is 6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaene.
What is the SMILES notation for 6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaene?
The canonical SMILES for 6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaene is c1ccc(C2=Nc3ccc4c5c(ccc(c35)S2)N=C(c2ccccc2)S4)cc1.
What is the InChIKey of 6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaene?
The InChIKey is KSNRITLPFRETKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N2S2/c1-3-7-15(8-4-1)23-25-17-11-14-20-22-18(12-13-19(27-23)21(17)22)26-24(28-20)16-9-5-2-6-10-16/h1-14H.
What are the key properties of 6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaene?
6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaene has a molecular weight of 394.52 g/mol, XLogP of 7.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaene is sourced from PubChem (CID 118881856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).