CID 167050634

C46H28N4O4S2 — CID 167050634

IUPAC—
SMILESN#Cc1cc2c(cc1C#N)C(=O)C(=CC1=Cc3sc4c(c3C13CCCCC3)C1(CCCCC1)c1cc(C=C3C(=O)c5cc(C#N)c(C#N)cc5C3=O)sc1-4)C2=O
InChIInChI=1S/C46H28N4O4S2/c47-19-23-11-29-30(12-24(23)20-48)40(52)33(39(29)51)15-27-16-36-37(45(27)7-3-1-4-8-45)38-44(56-36)43-35(46(38)9-5-2-6-10-46)18-28(55-43)17-34-41(53)31-13-25(21-49)26(22-50)14-32(31)42(34)54/h11-18H,1-10H2
InChIKeyXGGRWFSPWYVKPH-UHFFFAOYSA-N
MW764.89 g/mol
LogP9.59
Rot. Bonds2

About CID 167050634

CID 167050634 (PubChem CID 167050634) has the molecular formula C46H28N4O4S2 and a molecular weight of 764.89 g/mol.

Molecular Properties

Compound NameCID 167050634
PubChem CID167050634
Molecular FormulaC46H28N4O4S2
Molecular Weight764.89 g/mol
Exact Mass764.16
IUPAC Name—
SMILESN#Cc1cc2c(cc1C#N)C(=O)C(=CC1=Cc3sc4c(c3C13CCCCC3)C1(CCCCC1)c1cc(C=C3C(=O)c5cc(C#N)c(C#N)cc5C3=O)sc1-4)C2=O
InChIInChI=1S/C46H28N4O4S2/c47-19-23-11-29-30(12-24(23)20-48)40(52)33(39(29)51)15-27-16-36-37(45(27)7-3-1-4-8-45)38-44(56-36)43-35(46(38)9-5-2-6-10-46)18-28(55-43)17-34-41(53)31-13-25(21-49)26(22-50)14-32(31)42(34)54/h11-18H,1-10H2
InChIKeyXGGRWFSPWYVKPH-UHFFFAOYSA-N
XLogP9.59
TPSA163.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.89
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
CID 167051037
CID 164759730
CID 164759730
CID 164759043
CID 164759043
2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
CID 164759500
2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione
CID 164759280
2-[[11-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
CID 165006688
(2Z)-2-[[11-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-4-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione
CID 165002673
tetrabenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate
CID 167051649
CID 164759287
CID 164759287
CID 164758881
CID 164758881
2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-7,7,10,10-tetramethyl-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione
CID 164981130
2-[[12-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
CID 164759180

Frequently Asked Questions

What is the IUPAC name of CID 167050634?
The IUPAC name of CID 167050634 (CID 167050634) is not available.
What is the SMILES notation for CID 167050634?
The canonical SMILES for CID 167050634 is N#Cc1cc2c(cc1C#N)C(=O)C(=CC1=Cc3sc4c(c3C13CCCCC3)C1(CCCCC1)c1cc(C=C3C(=O)c5cc(C#N)c(C#N)cc5C3=O)sc1-4)C2=O.
What is the InChIKey of CID 167050634?
The InChIKey is XGGRWFSPWYVKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O4S2/c47-19-23-11-29-30(12-24(23)20-48)40(52)33(39(29)51)15-27-16-36-37(45(27)7-3-1-4-8-45)38-44(56-36)43-35(46(38)9-5-2-6-10-46)18-28(55-43)17-34-41(53)31-13-25(21-49)26(22-50)14-32(31)42(34)54/h11-18H,1-10H2.
What are the key properties of CID 167050634?
CID 167050634 has a molecular weight of 764.89 g/mol, XLogP of 9.59, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167050634 is sourced from PubChem (CID 167050634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).