CID 158253944

C24H22B44ClF2NO2S — CID 158253944

IUPAC—
SMILESCc1ccc(S(=O)(=O)N2c3cc(F)ccc3CCC2CCc2ccc(F)c(Cl)c2)cc1.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C24H22ClF2NO2S.B44/c1-16-2-11-21(12-3-16)31(29,30)28-20(9-4-17-5-13-23(27)22(25)14-17)10-7-18-6-8-19(26)15-24(18)28;1-24(2)35(23)41(36(25(3)4)26(5)6)44(42(37(27(7)8)28(9)10)38(29(11)12)30(13)14)43(39(31(15)16)32(17)18)40(33(19)20)34(21)22/h2-3,5-6,8,11-15,20H,4,7,9-10H2,1H3;
InChIKeyVITMMGODLCINHS-UHFFFAOYSA-N
MW937.69 g/mol
LogP-10.69
Rot. Bonds25

About CID 158253944

CID 158253944 (PubChem CID 158253944) has the molecular formula C24H22B44ClF2NO2S and a molecular weight of 937.69 g/mol.

Molecular Properties

Compound NameCID 158253944
PubChem CID158253944
Molecular FormulaC24H22B44ClF2NO2S
Molecular Weight937.69 g/mol
Exact Mass945.51
IUPAC Name—
SMILESCc1ccc(S(=O)(=O)N2c3cc(F)ccc3CCC2CCc2ccc(F)c(Cl)c2)cc1.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C24H22ClF2NO2S.B44/c1-16-2-11-21(12-3-16)31(29,30)28-20(9-4-17-5-13-23(27)22(25)14-17)10-7-18-6-8-19(26)15-24(18)28;1-24(2)35(23)41(36(25(3)4)26(5)6)44(42(37(27(7)8)28(9)10)38(29(11)12)30(13)14)43(39(31(15)16)32(17)18)40(33(19)20)34(21)22/h2-3,5-6,8,11-15,20H,4,7,9-10H2,1H3;
InChIKeyVITMMGODLCINHS-UHFFFAOYSA-N
XLogP-10.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms75
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500937.69
LogP ≤ 5-10.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158253944?
The IUPAC name of CID 158253944 (CID 158253944) is not available.
What is the SMILES notation for CID 158253944?
The canonical SMILES for CID 158253944 is Cc1ccc(S(=O)(=O)N2c3cc(F)ccc3CCC2CCc2ccc(F)c(Cl)c2)cc1.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 158253944?
The InChIKey is VITMMGODLCINHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2NO2S.B44/c1-16-2-11-21(12-3-16)31(29,30)28-20(9-4-17-5-13-23(27)22(25)14-17)10-7-18-6-8-19(26)15-24(18)28;1-24(2)35(23)41(36(25(3)4)26(5)6)44(42(37(27(7)8)28(9)10)38(29(11)12)30(13)14)43(39(31(15)16)32(17)18)40(33(19)20)34(21)22/h2-3,5-6,8,11-15,20H,4,7,9-10H2,1H3;.
What are the key properties of CID 158253944?
CID 158253944 has a molecular weight of 937.69 g/mol, XLogP of -10.69, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158253944 is sourced from PubChem (CID 158253944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).