2-iodo-6-methyl-4-[1,4,4-tris(4-hydroxy-3,5-diiodophenyl)cyclohexyl]phenol

C31H23I7O4 — CID 142305595

IUPAC2-iodo-6-methyl-4-[1,4,4-tris(4-hydroxy-3,5-diiodophenyl)cyclohexyl]phenol
SMILESCc1cc(C2(c3cc(I)c(O)c(I)c3)CCC(c3cc(I)c(O)c(I)c3)(c3cc(I)c(O)c(I)c3)CC2)cc(I)c1O
InChIInChI=1S/C31H23I7O4/c1-14-6-15(7-19(32)26(14)39)30(16-8-20(33)27(40)21(34)9-16)2-4-31(5-3-30,17-10-22(35)28(41)23(36)11-17)18-12-24(37)29(42)25(38)13-18/h6-13,39-42H,2-5H2,1H3
InChIKeyFDWNLQRDKJFAIJ-UHFFFAOYSA-N
MW1347.85 g/mol
LogP10.90
Rot. Bonds4

About 2-iodo-6-methyl-4-[1,4,4-tris(4-hydroxy-3,5-diiodophenyl)cyclohexyl]phenol

2-iodo-6-methyl-4-[1,4,4-tris(4-hydroxy-3,5-diiodophenyl)cyclohexyl]phenol (PubChem CID 142305595) has the molecular formula C31H23I7O4 and a molecular weight of 1347.85 g/mol. Its IUPAC name is 2-iodo-6-methyl-4-[1,4,4-tris(4-hydroxy-3,5-diiodophenyl)cyclohexyl]phenol.

Molecular Properties

Compound Name2-iodo-6-methyl-4-[1,4,4-tris(4-hydroxy-3,5-diiodophenyl)cyclohexyl]phenol
PubChem CID142305595
Molecular FormulaC31H23I7O4
Molecular Weight1347.85 g/mol
Exact Mass1347.49
IUPAC Name2-iodo-6-methyl-4-[1,4,4-tris(4-hydroxy-3,5-diiodophenyl)cyclohexyl]phenol
SMILESCc1cc(C2(c3cc(I)c(O)c(I)c3)CCC(c3cc(I)c(O)c(I)c3)(c3cc(I)c(O)c(I)c3)CC2)cc(I)c1O
InChIInChI=1S/C31H23I7O4/c1-14-6-15(7-19(32)26(14)39)30(16-8-20(33)27(40)21(34)9-16)2-4-31(5-3-30,17-10-22(35)28(41)23(36)11-17)18-12-24(37)29(42)25(38)13-18/h6-13,39-42H,2-5H2,1H3
InChIKeyFDWNLQRDKJFAIJ-UHFFFAOYSA-N
XLogP10.90
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001347.85
LogP ≤ 510.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-6-methyl-4-[1,4,4-tris(4-hydroxy-3,5-diiodophenyl)cyclohexyl]phenol?
The IUPAC name of 2-iodo-6-methyl-4-[1,4,4-tris(4-hydroxy-3,5-diiodophenyl)cyclohexyl]phenol (CID 142305595) is 2-iodo-6-methyl-4-[1,4,4-tris(4-hydroxy-3,5-diiodophenyl)cyclohexyl]phenol.
What is the SMILES notation for 2-iodo-6-methyl-4-[1,4,4-tris(4-hydroxy-3,5-diiodophenyl)cyclohexyl]phenol?
The canonical SMILES for 2-iodo-6-methyl-4-[1,4,4-tris(4-hydroxy-3,5-diiodophenyl)cyclohexyl]phenol is Cc1cc(C2(c3cc(I)c(O)c(I)c3)CCC(c3cc(I)c(O)c(I)c3)(c3cc(I)c(O)c(I)c3)CC2)cc(I)c1O.
What is the InChIKey of 2-iodo-6-methyl-4-[1,4,4-tris(4-hydroxy-3,5-diiodophenyl)cyclohexyl]phenol?
The InChIKey is FDWNLQRDKJFAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23I7O4/c1-14-6-15(7-19(32)26(14)39)30(16-8-20(33)27(40)21(34)9-16)2-4-31(5-3-30,17-10-22(35)28(41)23(36)11-17)18-12-24(37)29(42)25(38)13-18/h6-13,39-42H,2-5H2,1H3.
What are the key properties of 2-iodo-6-methyl-4-[1,4,4-tris(4-hydroxy-3,5-diiodophenyl)cyclohexyl]phenol?
2-iodo-6-methyl-4-[1,4,4-tris(4-hydroxy-3,5-diiodophenyl)cyclohexyl]phenol has a molecular weight of 1347.85 g/mol, XLogP of 10.90, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-6-methyl-4-[1,4,4-tris(4-hydroxy-3,5-diiodophenyl)cyclohexyl]phenol is sourced from PubChem (CID 142305595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).