11-(4-chlorophenyl)-13-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene

C25H17ClN2S2 — CID 127051892

IUPAC11-(4-chlorophenyl)-13-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
SMILESClc1ccc(C2C3=C(N=C4SC=C(c5ccccc5)N42)c2ccccc2SC3)cc1
InChIInChI=1S/C25H17ClN2S2/c26-18-12-10-17(11-13-18)24-20-14-29-22-9-5-4-8-19(22)23(20)27-25-28(24)21(15-30-25)16-6-2-1-3-7-16/h1-13,15,24H,14H2
InChIKeyMDYYQSRXXRBFFA-UHFFFAOYSA-N
MW445.01 g/mol
LogP7.32
Rot. Bonds2

About 11-(4-chlorophenyl)-13-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene

11-(4-chlorophenyl)-13-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene (PubChem CID 127051892) has the molecular formula C25H17ClN2S2 and a molecular weight of 445.01 g/mol. Its IUPAC name is 11-(4-chlorophenyl)-13-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene.

Molecular Properties

Compound Name11-(4-chlorophenyl)-13-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
PubChem CID127051892
Molecular FormulaC25H17ClN2S2
Molecular Weight445.01 g/mol
Exact Mass444.05
IUPAC Name11-(4-chlorophenyl)-13-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
SMILESClc1ccc(C2C3=C(N=C4SC=C(c5ccccc5)N42)c2ccccc2SC3)cc1
InChIInChI=1S/C25H17ClN2S2/c26-18-12-10-17(11-13-18)24-20-14-29-22-9-5-4-8-19(22)23(20)27-25-28(24)21(15-30-25)16-6-2-1-3-7-16/h1-13,15,24H,14H2
InChIKeyMDYYQSRXXRBFFA-UHFFFAOYSA-N
XLogP7.32
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.01
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11-(4-chlorophenyl)-13-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-chlorophenyl)-13-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene?
The IUPAC name of 11-(4-chlorophenyl)-13-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene (CID 127051892) is 11-(4-chlorophenyl)-13-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene.
What is the SMILES notation for 11-(4-chlorophenyl)-13-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene?
The canonical SMILES for 11-(4-chlorophenyl)-13-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene is Clc1ccc(C2C3=C(N=C4SC=C(c5ccccc5)N42)c2ccccc2SC3)cc1.
What is the InChIKey of 11-(4-chlorophenyl)-13-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene?
The InChIKey is MDYYQSRXXRBFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2S2/c26-18-12-10-17(11-13-18)24-20-14-29-22-9-5-4-8-19(22)23(20)27-25-28(24)21(15-30-25)16-6-2-1-3-7-16/h1-13,15,24H,14H2.
What are the key properties of 11-(4-chlorophenyl)-13-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene?
11-(4-chlorophenyl)-13-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene has a molecular weight of 445.01 g/mol, XLogP of 7.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-chlorophenyl)-13-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene is sourced from PubChem (CID 127051892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).