12-phenyl-14-(4-phenylphenyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene

C32H20N2S — CID 129129309

IUPAC12-phenyl-14-(4-phenylphenyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)c4c(n3)sc3c5ccccc5ccc34)cc2)cc1
InChIInChI=1S/C32H20N2S/c1-3-9-21(10-4-1)22-15-17-25(18-16-22)31-33-29(24-12-5-2-6-13-24)28-27-20-19-23-11-7-8-14-26(23)30(27)35-32(28)34-31/h1-20H
InChIKeySDXUUFHTFLIKKI-UHFFFAOYSA-N
MW464.59 g/mol
LogP9.00
Rot. Bonds3

About 12-phenyl-14-(4-phenylphenyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene

12-phenyl-14-(4-phenylphenyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene (PubChem CID 129129309) has the molecular formula C32H20N2S and a molecular weight of 464.59 g/mol. Its IUPAC name is 12-phenyl-14-(4-phenylphenyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene.

Molecular Properties

Compound Name12-phenyl-14-(4-phenylphenyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
PubChem CID129129309
Molecular FormulaC32H20N2S
Molecular Weight464.59 g/mol
Exact Mass464.13
IUPAC Name12-phenyl-14-(4-phenylphenyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)c4c(n3)sc3c5ccccc5ccc34)cc2)cc1
InChIInChI=1S/C32H20N2S/c1-3-9-21(10-4-1)22-15-17-25(18-16-22)31-33-29(24-12-5-2-6-13-24)28-27-20-19-23-11-7-8-14-26(23)30(27)35-32(28)34-31/h1-20H
InChIKeySDXUUFHTFLIKKI-UHFFFAOYSA-N
XLogP9.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-phenyl-14-(4-phenylphenyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-phenyl-14-(4-phenylphenyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The IUPAC name of 12-phenyl-14-(4-phenylphenyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene (CID 129129309) is 12-phenyl-14-(4-phenylphenyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene.
What is the SMILES notation for 12-phenyl-14-(4-phenylphenyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The canonical SMILES for 12-phenyl-14-(4-phenylphenyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene is c1ccc(-c2ccc(-c3nc(-c4ccccc4)c4c(n3)sc3c5ccccc5ccc34)cc2)cc1.
What is the InChIKey of 12-phenyl-14-(4-phenylphenyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The InChIKey is SDXUUFHTFLIKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N2S/c1-3-9-21(10-4-1)22-15-17-25(18-16-22)31-33-29(24-12-5-2-6-13-24)28-27-20-19-23-11-7-8-14-26(23)30(27)35-32(28)34-31/h1-20H.
What are the key properties of 12-phenyl-14-(4-phenylphenyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
12-phenyl-14-(4-phenylphenyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene has a molecular weight of 464.59 g/mol, XLogP of 9.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-14-(4-phenylphenyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene is sourced from PubChem (CID 129129309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).