CID 178148328

C31H30ClF4IN5O2- — CID 178148328

IUPAC—
SMILESC=C(C)C1(F)CCc2c(Cn3nc(-c4ccc(C5C[I-]5)cc4)n(C[C@H](O)C(F)(F)F)c3=O)nn(Cc3ccccc3Cl)c2C1
InChIInChI=1S/C31H30ClF4IN5O2/c1-18(2)30(33)12-11-22-25(38-41(26(22)13-30)15-21-5-3-4-6-23(21)32)16-42-29(44)40(17-27(43)31(34,35)36)28(39-42)20-9-7-19(8-10-20)24-14-37-24/h3-10,24,27,43H,1,11-17H2,2H3/q-1/t24?,27-,30?/m0/s1
InChIKeyUAYDIFZEWJXYRN-ROTRRZJSSA-N
MW742.96 g/mol
LogP2.50
Rot. Bonds9

About CID 178148328

CID 178148328 (PubChem CID 178148328) has the molecular formula C31H30ClF4IN5O2- and a molecular weight of 742.96 g/mol.

Molecular Properties

Compound NameCID 178148328
PubChem CID178148328
Molecular FormulaC31H30ClF4IN5O2-
Molecular Weight742.96 g/mol
Exact Mass742.11
IUPAC Name—
SMILESC=C(C)C1(F)CCc2c(Cn3nc(-c4ccc(C5C[I-]5)cc4)n(C[C@H](O)C(F)(F)F)c3=O)nn(Cc3ccccc3Cl)c2C1
InChIInChI=1S/C31H30ClF4IN5O2/c1-18(2)30(33)12-11-22-25(38-41(26(22)13-30)15-21-5-3-4-6-23(21)32)16-42-29(44)40(17-27(43)31(34,35)36)28(39-42)20-9-7-19(8-10-20)24-14-37-24/h3-10,24,27,43H,1,11-17H2,2H3/q-1/t24?,27-,30?/m0/s1
InChIKeyUAYDIFZEWJXYRN-ROTRRZJSSA-N
XLogP2.50
TPSA77.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.96
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 178148328?
The IUPAC name of CID 178148328 (CID 178148328) is not available.
What is the SMILES notation for CID 178148328?
The canonical SMILES for CID 178148328 is C=C(C)C1(F)CCc2c(Cn3nc(-c4ccc(C5C[I-]5)cc4)n(C[C@H](O)C(F)(F)F)c3=O)nn(Cc3ccccc3Cl)c2C1.
What is the InChIKey of CID 178148328?
The InChIKey is UAYDIFZEWJXYRN-ROTRRZJSSA-N. The full InChI is InChI=1S/C31H30ClF4IN5O2/c1-18(2)30(33)12-11-22-25(38-41(26(22)13-30)15-21-5-3-4-6-23(21)32)16-42-29(44)40(17-27(43)31(34,35)36)28(39-42)20-9-7-19(8-10-20)24-14-37-24/h3-10,24,27,43H,1,11-17H2,2H3/q-1/t24?,27-,30?/m0/s1.
What are the key properties of CID 178148328?
CID 178148328 has a molecular weight of 742.96 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178148328 is sourced from PubChem (CID 178148328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).