3,4,14-triphenyl-8-thia-5,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one

C27H16N6OS — CID 11294402

IUPAC3,4,14-triphenyl-8-thia-5,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one
SMILESO=c1c2sc3nnc(-c4ccccc4)c(-c4ccccc4)c3c2nc2n(-c3ccccc3)cnn12
InChIInChI=1S/C27H16N6OS/c34-26-24-23(29-27-32(16-28-33(26)27)19-14-8-3-9-15-19)21-20(17-10-4-1-5-11-17)22(30-31-25(21)35-24)18-12-6-2-7-13-18/h1-16H
InChIKeyCVVOIQQRXFFLTM-UHFFFAOYSA-N
MW472.53 g/mol
LogP5.37
Rot. Bonds3

About 3,4,14-triphenyl-8-thia-5,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one

3,4,14-triphenyl-8-thia-5,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one (PubChem CID 11294402) has the molecular formula C27H16N6OS and a molecular weight of 472.53 g/mol. Its IUPAC name is 3,4,14-triphenyl-8-thia-5,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one.

Molecular Properties

Compound Name3,4,14-triphenyl-8-thia-5,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one
PubChem CID11294402
Molecular FormulaC27H16N6OS
Molecular Weight472.53 g/mol
Exact Mass472.11
IUPAC Name3,4,14-triphenyl-8-thia-5,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one
SMILESO=c1c2sc3nnc(-c4ccccc4)c(-c4ccccc4)c3c2nc2n(-c3ccccc3)cnn12
InChIInChI=1S/C27H16N6OS/c34-26-24-23(29-27-32(16-28-33(26)27)19-14-8-3-9-15-19)21-20(17-10-4-1-5-11-17)22(30-31-25(21)35-24)18-12-6-2-7-13-18/h1-16H
InChIKeyCVVOIQQRXFFLTM-UHFFFAOYSA-N
XLogP5.37
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3,4,14-triphenyl-8-thia-5,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,14-triphenyl-8-thia-5,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one?
The IUPAC name of 3,4,14-triphenyl-8-thia-5,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one (CID 11294402) is 3,4,14-triphenyl-8-thia-5,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one.
What is the SMILES notation for 3,4,14-triphenyl-8-thia-5,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one?
The canonical SMILES for 3,4,14-triphenyl-8-thia-5,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one is O=c1c2sc3nnc(-c4ccccc4)c(-c4ccccc4)c3c2nc2n(-c3ccccc3)cnn12.
What is the InChIKey of 3,4,14-triphenyl-8-thia-5,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one?
The InChIKey is CVVOIQQRXFFLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N6OS/c34-26-24-23(29-27-32(16-28-33(26)27)19-14-8-3-9-15-19)21-20(17-10-4-1-5-11-17)22(30-31-25(21)35-24)18-12-6-2-7-13-18/h1-16H.
What are the key properties of 3,4,14-triphenyl-8-thia-5,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one?
3,4,14-triphenyl-8-thia-5,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one has a molecular weight of 472.53 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,14-triphenyl-8-thia-5,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one is sourced from PubChem (CID 11294402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).