CID 164759220

C42H30N2O4S3 — CID 164759220

IUPAC—
SMILESO=c1c(=NC2=Cc3sc4c(sc5c6c(sc54)C=C(N=c4c(=O)c5ccccc5c4=O)C64CCCCC4)c3C23CCCCC3)c(=O)c2ccccc12
InChIInChI=1S/C42H30N2O4S3/c45-33-21-11-3-4-12-22(21)34(46)31(33)43-27-19-25-29(41(27)15-7-1-8-16-41)37-39(49-25)40-38(51-37)30-26(50-40)20-28(42(30)17-9-2-10-18-42)44-32-35(47)23-13-5-6-14-24(23)36(32)48/h3-6,11-14,19-20H,1-2,7-10,15-18H2
InChIKeyHFZTYEZSQCCNEX-UHFFFAOYSA-N
MW722.91 g/mol
LogP7.99
Rot. Bonds2

About CID 164759220

CID 164759220 (PubChem CID 164759220) has the molecular formula C42H30N2O4S3 and a molecular weight of 722.91 g/mol.

Molecular Properties

Compound NameCID 164759220
PubChem CID164759220
Molecular FormulaC42H30N2O4S3
Molecular Weight722.91 g/mol
Exact Mass722.14
IUPAC Name—
SMILESO=c1c(=NC2=Cc3sc4c(sc5c6c(sc54)C=C(N=c4c(=O)c5ccccc5c4=O)C64CCCCC4)c3C23CCCCC3)c(=O)c2ccccc12
InChIInChI=1S/C42H30N2O4S3/c45-33-21-11-3-4-12-22(21)34(46)31(33)43-27-19-25-29(41(27)15-7-1-8-16-41)37-39(49-25)40-38(51-37)30-26(50-40)20-28(42(30)17-9-2-10-18-42)44-32-35(47)23-13-5-6-14-24(23)36(32)48/h3-6,11-14,19-20H,1-2,7-10,15-18H2
InChIKeyHFZTYEZSQCCNEX-UHFFFAOYSA-N
XLogP7.99
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.91
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

CID 164759512
CID 164759512
CID 164759642
CID 164759642
CID 164759038
CID 164759038
2-[16-[(1,3-dioxoinden-2-ylidene)amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]iminoindene-1,3-dione
CID 164759436
CID 164759771
CID 164759771
CID 164759162
CID 164759162
CID 164955131
CID 164955131
2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dithione;2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,2-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione
CID 164970547
spiro[benzo[a]fluorene-11,1'-cyclononane]
CID 143254805
2-(2H-tetrazol-5-ylimino)indene-1,3-dione
CID 5338641
4,9-dihydroxyspiro[cyclopenta[b]naphthalene-2,1'-cyclopentane]-1,3-dione
CID 14314340
5-bromospiro[benzo[c]fluorene-7,1'-cyclohexane]
CID 90277873

Frequently Asked Questions

What is the IUPAC name of CID 164759220?
The IUPAC name of CID 164759220 (CID 164759220) is not available.
What is the SMILES notation for CID 164759220?
The canonical SMILES for CID 164759220 is O=c1c(=NC2=Cc3sc4c(sc5c6c(sc54)C=C(N=c4c(=O)c5ccccc5c4=O)C64CCCCC4)c3C23CCCCC3)c(=O)c2ccccc12.
What is the InChIKey of CID 164759220?
The InChIKey is HFZTYEZSQCCNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N2O4S3/c45-33-21-11-3-4-12-22(21)34(46)31(33)43-27-19-25-29(41(27)15-7-1-8-16-41)37-39(49-25)40-38(51-37)30-26(50-40)20-28(42(30)17-9-2-10-18-42)44-32-35(47)23-13-5-6-14-24(23)36(32)48/h3-6,11-14,19-20H,1-2,7-10,15-18H2.
What are the key properties of CID 164759220?
CID 164759220 has a molecular weight of 722.91 g/mol, XLogP of 7.99, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759220 is sourced from PubChem (CID 164759220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).