CID 159227152

C65H92Cl2N4P2S10 — CID 159227152

IUPAC—
SMILESC=Cc1ccc(CCC(SC(=S)N(CC)CC)c2ccc(CSC(=S)N(CC)CC)cc2)cc1.CCc1ccc(CCl)cc1.CCc1ccc(CSC(=S)N(CC)CC)cc1.CCc1ccc(CSC(=S)N(CC)CC)cc1.P=S.S=PCl
InChIInChI=1S/C28H38N2S4.2C14H21NS2.C9H11Cl.ClPS.HPS/c1-6-22-11-13-23(14-12-22)17-20-26(34-28(32)30(9-4)10-5)25-18-15-24(16-19-25)21-33-27(31)29(7-2)8-3;2*1-4-12-7-9-13(10-8-12)11-17-14(16)15(5-2)6-3;1-2-8-3-5-9(7-10)6-4-8;1-2-3;1-2/h6,11-16,18-19,26H,1,7-10,17,20-21H2,2-5H3;2*7-10H,4-6,11H2,1-3H3;3-6H,2,7H2,1H3;;1H
InChIKeyKSKXFRNGGZIPRB-UHFFFAOYSA-N
MW1383.00 g/mol
LogP21.57
Rot. Bonds24

About CID 159227152

CID 159227152 (PubChem CID 159227152) has the molecular formula C65H92Cl2N4P2S10 and a molecular weight of 1383.00 g/mol.

Molecular Properties

Compound NameCID 159227152
PubChem CID159227152
Molecular FormulaC65H92Cl2N4P2S10
Molecular Weight1383.00 g/mol
Exact Mass1380.34
IUPAC Name—
SMILESC=Cc1ccc(CCC(SC(=S)N(CC)CC)c2ccc(CSC(=S)N(CC)CC)cc2)cc1.CCc1ccc(CCl)cc1.CCc1ccc(CSC(=S)N(CC)CC)cc1.CCc1ccc(CSC(=S)N(CC)CC)cc1.P=S.S=PCl
InChIInChI=1S/C28H38N2S4.2C14H21NS2.C9H11Cl.ClPS.HPS/c1-6-22-11-13-23(14-12-22)17-20-26(34-28(32)30(9-4)10-5)25-18-15-24(16-19-25)21-33-27(31)29(7-2)8-3;2*1-4-12-7-9-13(10-8-12)11-17-14(16)15(5-2)6-3;1-2-8-3-5-9(7-10)6-4-8;1-2-3;1-2/h6,11-16,18-19,26H,1,7-10,17,20-21H2,2-5H3;2*7-10H,4-6,11H2,1-3H3;3-6H,2,7H2,1H3;;1H
InChIKeyKSKXFRNGGZIPRB-UHFFFAOYSA-N
XLogP21.57
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001383.00
LogP ≤ 521.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(chloromethyl)-4-ethenylbenzene;phosphane
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1-ethenyl-4-hexylbenzene
CID 21225742
tributyl-[7-(4-ethenylphenyl)heptyl]phosphanium
CID 160536967
1-(chloromethyl)-4-ethenylbenzene;1-ethenyl-4-methylbenzene
CID 21201014
2-[(4-ethenylphenyl)methylsulfanyl]-5-[(4-ethylphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 70643926
azane;1-ethenyl-4-(3-ethylpentyl)benzene
CID 175164173
1-(chloromethyl)-4-[2-(4-ethylphenyl)ethyl]benzene;ethane
CID 144873736
1-ethenyl-4-[4-[3-(4-ethenylphenyl)-1-hydroperoxypropyl]phenyl]benzene
CID 87066495
17-(4-ethenylphenyl)-N,N-dimethylheptadecan-1-amine
CID 178066852
1-ethenyl-3-[6-(4-ethenylphenyl)hexyl]benzene
CID 91200175
1,4-bis[(4-ethenylphenyl)methylsulfanyl]benzene
CID 14745002

Frequently Asked Questions

What is the IUPAC name of CID 159227152?
The IUPAC name of CID 159227152 (CID 159227152) is not available.
What is the SMILES notation for CID 159227152?
The canonical SMILES for CID 159227152 is C=Cc1ccc(CCC(SC(=S)N(CC)CC)c2ccc(CSC(=S)N(CC)CC)cc2)cc1.CCc1ccc(CCl)cc1.CCc1ccc(CSC(=S)N(CC)CC)cc1.CCc1ccc(CSC(=S)N(CC)CC)cc1.P=S.S=PCl.
What is the InChIKey of CID 159227152?
The InChIKey is KSKXFRNGGZIPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2S4.2C14H21NS2.C9H11Cl.ClPS.HPS/c1-6-22-11-13-23(14-12-22)17-20-26(34-28(32)30(9-4)10-5)25-18-15-24(16-19-25)21-33-27(31)29(7-2)8-3;2*1-4-12-7-9-13(10-8-12)11-17-14(16)15(5-2)6-3;1-2-8-3-5-9(7-10)6-4-8;1-2-3;1-2/h6,11-16,18-19,26H,1,7-10,17,20-21H2,2-5H3;2*7-10H,4-6,11H2,1-3H3;3-6H,2,7H2,1H3;;1H.
What are the key properties of CID 159227152?
CID 159227152 has a molecular weight of 1383.00 g/mol, XLogP of 21.57, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159227152 is sourced from PubChem (CID 159227152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).