(11Z)-4,6-dimethyl-11-(2-oxo-1-prop-2-ynylindol-3-ylidene)-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione

C31H24N6O3S — CID 139220002

IUPAC(11Z)-4,6-dimethyl-11-(2-oxo-1-prop-2-ynylindol-3-ylidene)-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione
SMILESC#CCN1C(=O)/C(=c2\sc3n(c2=O)NC2(c4ccccc4)N(C)C(=O)N(C)C2(c2ccccc2)N=3)c2ccccc21
InChIInChI=1S/C31H24N6O3S/c1-4-19-36-23-18-12-11-17-22(23)24(26(36)38)25-27(39)37-28(41-25)32-30(20-13-7-5-8-14-20)31(33-37,21-15-9-6-10-16-21)35(3)29(40)34(30)2/h1,5-18,33H,19H2,2-3H3/b25-24-
InChIKeyHFVVQGHTMBFDFX-IZHYLOQSSA-N
MW560.64 g/mol
LogP1.97
Rot. Bonds3

About (11Z)-4,6-dimethyl-11-(2-oxo-1-prop-2-ynylindol-3-ylidene)-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione

(11Z)-4,6-dimethyl-11-(2-oxo-1-prop-2-ynylindol-3-ylidene)-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione (PubChem CID 139220002) has the molecular formula C31H24N6O3S and a molecular weight of 560.64 g/mol. Its IUPAC name is (11Z)-4,6-dimethyl-11-(2-oxo-1-prop-2-ynylindol-3-ylidene)-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione.

Molecular Properties

Compound Name(11Z)-4,6-dimethyl-11-(2-oxo-1-prop-2-ynylindol-3-ylidene)-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione
PubChem CID139220002
Molecular FormulaC31H24N6O3S
Molecular Weight560.64 g/mol
Exact Mass560.16
IUPAC Name(11Z)-4,6-dimethyl-11-(2-oxo-1-prop-2-ynylindol-3-ylidene)-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione
SMILESC#CCN1C(=O)/C(=c2\sc3n(c2=O)NC2(c4ccccc4)N(C)C(=O)N(C)C2(c2ccccc2)N=3)c2ccccc21
InChIInChI=1S/C31H24N6O3S/c1-4-19-36-23-18-12-11-17-22(23)24(26(36)38)25-27(39)37-28(41-25)32-30(20-13-7-5-8-14-20)31(33-37,21-15-9-6-10-16-21)35(3)29(40)34(30)2/h1,5-18,33H,19H2,2-3H3/b25-24-
InChIKeyHFVVQGHTMBFDFX-IZHYLOQSSA-N
XLogP1.97
TPSA90.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.64
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (11Z)-4,6-dimethyl-11-(2-oxo-1-prop-2-ynylindol-3-ylidene)-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11Z)-4,6-dimethyl-11-(2-oxo-1-prop-2-ynylindol-3-ylidene)-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione?
The IUPAC name of (11Z)-4,6-dimethyl-11-(2-oxo-1-prop-2-ynylindol-3-ylidene)-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione (CID 139220002) is (11Z)-4,6-dimethyl-11-(2-oxo-1-prop-2-ynylindol-3-ylidene)-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione.
What is the SMILES notation for (11Z)-4,6-dimethyl-11-(2-oxo-1-prop-2-ynylindol-3-ylidene)-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione?
The canonical SMILES for (11Z)-4,6-dimethyl-11-(2-oxo-1-prop-2-ynylindol-3-ylidene)-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione is C#CCN1C(=O)/C(=c2\sc3n(c2=O)NC2(c4ccccc4)N(C)C(=O)N(C)C2(c2ccccc2)N=3)c2ccccc21.
What is the InChIKey of (11Z)-4,6-dimethyl-11-(2-oxo-1-prop-2-ynylindol-3-ylidene)-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione?
The InChIKey is HFVVQGHTMBFDFX-IZHYLOQSSA-N. The full InChI is InChI=1S/C31H24N6O3S/c1-4-19-36-23-18-12-11-17-22(23)24(26(36)38)25-27(39)37-28(41-25)32-30(20-13-7-5-8-14-20)31(33-37,21-15-9-6-10-16-21)35(3)29(40)34(30)2/h1,5-18,33H,19H2,2-3H3/b25-24-.
What are the key properties of (11Z)-4,6-dimethyl-11-(2-oxo-1-prop-2-ynylindol-3-ylidene)-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione?
(11Z)-4,6-dimethyl-11-(2-oxo-1-prop-2-ynylindol-3-ylidene)-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione has a molecular weight of 560.64 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-4,6-dimethyl-11-(2-oxo-1-prop-2-ynylindol-3-ylidene)-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione is sourced from PubChem (CID 139220002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).