CID 167137361

C23H28I6O — CID 167137361

IUPAC—
SMILESO=C1C2(CCC13CC1CC3C(CCC3C(I)C(I)C3I)C1I)CC1CC2C(I)C1I
InChIInChI=1S/C23H28I6O/c24-15-9-5-13(11(15)1-2-12-17(26)20(29)18(12)27)22(7-9)3-4-23(21(22)30)8-10-6-14(23)19(28)16(10)25/h9-20H,1-8H2
InChIKeyKDGMNCDZPGOTIB-UHFFFAOYSA-N
MW1081.90 g/mol
LogP8.25
Rot. Bonds3

About CID 167137361

CID 167137361 (PubChem CID 167137361) has the molecular formula C23H28I6O and a molecular weight of 1081.90 g/mol.

Molecular Properties

Compound NameCID 167137361
PubChem CID167137361
Molecular FormulaC23H28I6O
Molecular Weight1081.90 g/mol
Exact Mass1081.64
IUPAC Name—
SMILESO=C1C2(CCC13CC1CC3C(CCC3C(I)C(I)C3I)C1I)CC1CC2C(I)C1I
InChIInChI=1S/C23H28I6O/c24-15-9-5-13(11(15)1-2-12-17(26)20(29)18(12)27)22(7-9)3-4-23(21(22)30)8-10-6-14(23)19(28)16(10)25/h9-20H,1-8H2
InChIKeyKDGMNCDZPGOTIB-UHFFFAOYSA-N
XLogP8.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.90
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167137361?
The IUPAC name of CID 167137361 (CID 167137361) is not available.
What is the SMILES notation for CID 167137361?
The canonical SMILES for CID 167137361 is O=C1C2(CCC13CC1CC3C(CCC3C(I)C(I)C3I)C1I)CC1CC2C(I)C1I.
What is the InChIKey of CID 167137361?
The InChIKey is KDGMNCDZPGOTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28I6O/c24-15-9-5-13(11(15)1-2-12-17(26)20(29)18(12)27)22(7-9)3-4-23(21(22)30)8-10-6-14(23)19(28)16(10)25/h9-20H,1-8H2.
What are the key properties of CID 167137361?
CID 167137361 has a molecular weight of 1081.90 g/mol, XLogP of 8.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167137361 is sourced from PubChem (CID 167137361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).