CID 164759038

C42H32O4S2 — CID 164759038

IUPAC—
SMILESO=C1C(=CC2=Cc3sc4c5c(sc4c3C23CCCCC3)C=C(C=C2C(=O)c3ccccc3C2=O)C52CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C42H32O4S2/c43-35-25-11-3-4-12-26(25)36(44)29(35)19-23-21-31-33(41(23)15-7-1-8-16-41)39-40(47-31)34-32(48-39)22-24(42(34)17-9-2-10-18-42)20-30-37(45)27-13-5-6-14-28(27)38(30)46/h3-6,11-14,19-22H,1-2,7-10,15-18H2
InChIKeyBJHPAZUIQOQSBM-UHFFFAOYSA-N
MW664.85 g/mol
LogP10.17
Rot. Bonds2

About CID 164759038

CID 164759038 (PubChem CID 164759038) has the molecular formula C42H32O4S2 and a molecular weight of 664.85 g/mol.

Molecular Properties

Compound NameCID 164759038
PubChem CID164759038
Molecular FormulaC42H32O4S2
Molecular Weight664.85 g/mol
Exact Mass664.17
IUPAC Name—
SMILESO=C1C(=CC2=Cc3sc4c5c(sc4c3C23CCCCC3)C=C(C=C2C(=O)c3ccccc3C2=O)C52CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C42H32O4S2/c43-35-25-11-3-4-12-26(25)36(44)29(35)19-23-21-31-33(41(23)15-7-1-8-16-41)39-40(47-31)34-32(48-39)22-24(42(34)17-9-2-10-18-42)20-30-37(45)27-13-5-6-14-28(27)38(30)46/h3-6,11-14,19-22H,1-2,7-10,15-18H2
InChIKeyBJHPAZUIQOQSBM-UHFFFAOYSA-N
XLogP10.17
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.85
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

CID 164955131
CID 164955131
CID 164759771
CID 164759771
CID 164759043
CID 164759043
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-[(1,3-dioxocyclopenta[b]anthracen-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]cyclopenta[b]anthracene-1,3-dione
CID 165006691
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
CID 164759405
CID 164759405
CID 164758881
CID 164758881
CID 164759730
CID 164759730
CID 167050634
CID 167050634
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 164759220
CID 164759220

Frequently Asked Questions

What is the IUPAC name of CID 164759038?
The IUPAC name of CID 164759038 (CID 164759038) is not available.
What is the SMILES notation for CID 164759038?
The canonical SMILES for CID 164759038 is O=C1C(=CC2=Cc3sc4c5c(sc4c3C23CCCCC3)C=C(C=C2C(=O)c3ccccc3C2=O)C52CCCCC2)C(=O)c2ccccc21.
What is the InChIKey of CID 164759038?
The InChIKey is BJHPAZUIQOQSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32O4S2/c43-35-25-11-3-4-12-26(25)36(44)29(35)19-23-21-31-33(41(23)15-7-1-8-16-41)39-40(47-31)34-32(48-39)22-24(42(34)17-9-2-10-18-42)20-30-37(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 164759038?
CID 164759038 has a molecular weight of 664.85 g/mol, XLogP of 10.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759038 is sourced from PubChem (CID 164759038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).