CID 164759730

C42H32S6 — CID 164759730

IUPAC—
SMILESS=C1C(=CC2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2cc(C=C3C(=S)c5ccccc5C3=S)sc2-4)C(=S)c2ccccc21
InChIInChI=1S/C42H32S6/c43-35-25-11-3-4-12-26(25)36(44)29(35)19-23-20-32-33(41(23)15-7-1-8-16-41)34-40(48-32)39-31(42(34)17-9-2-10-18-42)22-24(47-39)21-30-37(45)27-13-5-6-14-28(27)38(30)46/h3-6,11-14,19-22H,1-2,7-10,15-18H2
InChIKeyYZKRHWXJKVUJSL-UHFFFAOYSA-N
MW729.12 g/mol
LogP12.25
Rot. Bonds2

About CID 164759730

CID 164759730 (PubChem CID 164759730) has the molecular formula C42H32S6 and a molecular weight of 729.12 g/mol.

Molecular Properties

Compound NameCID 164759730
PubChem CID164759730
Molecular FormulaC42H32S6
Molecular Weight729.12 g/mol
Exact Mass728.08
IUPAC Name—
SMILESS=C1C(=CC2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2cc(C=C3C(=S)c5ccccc5C3=S)sc2-4)C(=S)c2ccccc21
InChIInChI=1S/C42H32S6/c43-35-25-11-3-4-12-26(25)36(44)29(35)19-23-20-32-33(41(23)15-7-1-8-16-41)34-40(48-32)39-31(42(34)17-9-2-10-18-42)22-24(47-39)21-30-37(45)27-13-5-6-14-28(27)38(30)46/h3-6,11-14,19-22H,1-2,7-10,15-18H2
InChIKeyYZKRHWXJKVUJSL-UHFFFAOYSA-N
XLogP12.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.12
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 164758881
CID 164758881
CID 167050634
CID 167050634
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-[[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
CID 164759405
CID 164759405
CID 164759038
CID 164759038
2-[[6-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-13,13-dimethyl-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-hexaen-14-yl]methylidene]indene-1,3-dithione
CID 164987306
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
(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
CID 164759013
CID 164759013
tetrabenzyl 4,11-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,10,10-tetracarboxylate
CID 167050541
tetrabenzyl 6,14-bis[(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 167051625

Frequently Asked Questions

What is the IUPAC name of CID 164759730?
The IUPAC name of CID 164759730 (CID 164759730) is not available.
What is the SMILES notation for CID 164759730?
The canonical SMILES for CID 164759730 is S=C1C(=CC2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2cc(C=C3C(=S)c5ccccc5C3=S)sc2-4)C(=S)c2ccccc21.
What is the InChIKey of CID 164759730?
The InChIKey is YZKRHWXJKVUJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32S6/c43-35-25-11-3-4-12-26(25)36(44)29(35)19-23-20-32-33(41(23)15-7-1-8-16-41)34-40(48-32)39-31(42(34)17-9-2-10-18-42)22-24(47-39)21-30-37(45)27-13-5-6-14-28(27)38(30)46/h3-6,11-14,19-22H,1-2,7-10,15-18H2.
What are the key properties of CID 164759730?
CID 164759730 has a molecular weight of 729.12 g/mol, XLogP of 12.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759730 is sourced from PubChem (CID 164759730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).