CID 122375614

C43H42Cl3O3S12 — CID 122375614

IUPAC—
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])Sc2c(c(C(c3c4c(c(C(=O)CCl)c5c3SC(C([2H])([2H])[2H])(C([2H])([2H])[2H])S5)SC(C([2H])([2H])[2H])(C([2H])([2H])[2H])S4)=c3c4c(c(=C([O])CCl)c5c3SC(C([2H])([2H])[2H])(C([2H])([2H])[2H])S5)SC(C([2H])([2H])[2H])(C([2H])([2H])[2H])S4)c3c(c2C(=O)CCl)SC(C([2H])([2H])[2H])(C([2H])([2H])[2H])S3)S1
InChIInChI=1S/C43H42Cl3O3S12/c1-38(2)50-26-19(16(47)13-44)27-33(57-39(3,4)51-27)23(32(26)56-38)22(24-34-28(52-40(5,6)58-34)20(17(48)14-45)29-35(24)59-41(7,8)53-29)25-36-30(54-42(9,10)60-36)21(18(49)15-46)31-37(25)61-43(11,12)55-31/h13-15H2,1-12H3/i1D3,2D3,3D3,4D3,5D3,6D3,7D3,8D3,9D3,10D3,11D3,12D3
InChIKeyRCNGTIBCLPAFTQ-MCDHJEQXSA-N
MW1134.19 g/mol
LogP16.16
Rot. Bonds19

About CID 122375614

CID 122375614 (PubChem CID 122375614) has the molecular formula C43H42Cl3O3S12 and a molecular weight of 1134.19 g/mol.

Molecular Properties

Compound NameCID 122375614
PubChem CID122375614
Molecular FormulaC43H42Cl3O3S12
Molecular Weight1134.19 g/mol
Exact Mass1131.11
IUPAC Name—
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])Sc2c(c(C(c3c4c(c(C(=O)CCl)c5c3SC(C([2H])([2H])[2H])(C([2H])([2H])[2H])S5)SC(C([2H])([2H])[2H])(C([2H])([2H])[2H])S4)=c3c4c(c(=C([O])CCl)c5c3SC(C([2H])([2H])[2H])(C([2H])([2H])[2H])S5)SC(C([2H])([2H])[2H])(C([2H])([2H])[2H])S4)c3c(c2C(=O)CCl)SC(C([2H])([2H])[2H])(C([2H])([2H])[2H])S3)S1
InChIInChI=1S/C43H42Cl3O3S12/c1-38(2)50-26-19(16(47)13-44)27-33(57-39(3,4)51-27)23(32(26)56-38)22(24-34-28(52-40(5,6)58-34)20(17(48)14-45)29-35(24)59-41(7,8)53-29)25-36-30(54-42(9,10)60-36)21(18(49)15-46)31-37(25)61-43(11,12)55-31/h13-15H2,1-12H3/i1D3,2D3,3D3,4D3,5D3,6D3,7D3,8D3,9D3,10D3,11D3,12D3
InChIKeyRCNGTIBCLPAFTQ-MCDHJEQXSA-N
XLogP16.16
TPSA54.04 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001134.19
LogP ≤ 516.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 122375614?
The IUPAC name of CID 122375614 (CID 122375614) is not available.
What is the SMILES notation for CID 122375614?
The canonical SMILES for CID 122375614 is [2H]C([2H])([2H])C1(C([2H])([2H])[2H])Sc2c(c(C(c3c4c(c(C(=O)CCl)c5c3SC(C([2H])([2H])[2H])(C([2H])([2H])[2H])S5)SC(C([2H])([2H])[2H])(C([2H])([2H])[2H])S4)=c3c4c(c(=C([O])CCl)c5c3SC(C([2H])([2H])[2H])(C([2H])([2H])[2H])S5)SC(C([2H])([2H])[2H])(C([2H])([2H])[2H])S4)c3c(c2C(=O)CCl)SC(C([2H])([2H])[2H])(C([2H])([2H])[2H])S3)S1.
What is the InChIKey of CID 122375614?
The InChIKey is RCNGTIBCLPAFTQ-MCDHJEQXSA-N. The full InChI is InChI=1S/C43H42Cl3O3S12/c1-38(2)50-26-19(16(47)13-44)27-33(57-39(3,4)51-27)23(32(26)56-38)22(24-34-28(52-40(5,6)58-34)20(17(48)14-45)29-35(24)59-41(7,8)53-29)25-36-30(54-42(9,10)60-36)21(18(49)15-46)31-37(25)61-43(11,12)55-31/h13-15H2,1-12H3/i1D3,2D3,3D3,4D3,5D3,6D3,7D3,8D3,9D3,10D3,11D3,12D3.
What are the key properties of CID 122375614?
CID 122375614 has a molecular weight of 1134.19 g/mol, XLogP of 16.16, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 122375614 is sourced from PubChem (CID 122375614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).