4-[(4-hydroxy-3,5-diiodophenyl)-[(1S)-4-[(4-hydroxy-3,5-diiodophenyl)-(4-hydroxy-3-iodo-5-methylphenyl)methyl]cyclohexa-2,4-dien-1-yl]methyl]-2-iodo-6-methylphenol

C34H26I6O4 — CID 163452614

IUPAC4-[(4-hydroxy-3,5-diiodophenyl)-[(1S)-4-[(4-hydroxy-3,5-diiodophenyl)-(4-hydroxy-3-iodo-5-methylphenyl)methyl]cyclohexa-2,4-dien-1-yl]methyl]-2-iodo-6-methylphenol
SMILESCc1cc(C(C2=CC[C@H](C(c3cc(C)c(O)c(I)c3)c3cc(I)c(O)c(I)c3)C=C2)c2cc(I)c(O)c(I)c2)cc(I)c1O
InChIInChI=1S/C34H26I6O4/c1-15-7-19(9-23(35)31(15)41)29(21-11-25(37)33(43)26(38)12-21)17-3-5-18(6-4-17)30(20-8-16(2)32(42)24(36)10-20)22-13-27(39)34(44)28(40)14-22/h3-5,7-14,18,29-30,41-44H,6H2,1-2H3/t18-,29?,30?/m1/s1
InChIKeyBHVNNWKQLBYHLU-DAOWSMMVSA-N
MW1260.00 g/mol
LogP11.22
Rot. Bonds6

About 4-[(4-hydroxy-3,5-diiodophenyl)-[(1S)-4-[(4-hydroxy-3,5-diiodophenyl)-(4-hydroxy-3-iodo-5-methylphenyl)methyl]cyclohexa-2,4-dien-1-yl]methyl]-2-iodo-6-methylphenol

4-[(4-hydroxy-3,5-diiodophenyl)-[(1S)-4-[(4-hydroxy-3,5-diiodophenyl)-(4-hydroxy-3-iodo-5-methylphenyl)methyl]cyclohexa-2,4-dien-1-yl]methyl]-2-iodo-6-methylphenol (PubChem CID 163452614) has the molecular formula C34H26I6O4 and a molecular weight of 1260.00 g/mol. Its IUPAC name is 4-[(4-hydroxy-3,5-diiodophenyl)-[(1S)-4-[(4-hydroxy-3,5-diiodophenyl)-(4-hydroxy-3-iodo-5-methylphenyl)methyl]cyclohexa-2,4-dien-1-yl]methyl]-2-iodo-6-methylphenol.

Molecular Properties

Compound Name4-[(4-hydroxy-3,5-diiodophenyl)-[(1S)-4-[(4-hydroxy-3,5-diiodophenyl)-(4-hydroxy-3-iodo-5-methylphenyl)methyl]cyclohexa-2,4-dien-1-yl]methyl]-2-iodo-6-methylphenol
PubChem CID163452614
Molecular FormulaC34H26I6O4
Molecular Weight1260.00 g/mol
Exact Mass1259.61
IUPAC Name4-[(4-hydroxy-3,5-diiodophenyl)-[(1S)-4-[(4-hydroxy-3,5-diiodophenyl)-(4-hydroxy-3-iodo-5-methylphenyl)methyl]cyclohexa-2,4-dien-1-yl]methyl]-2-iodo-6-methylphenol
SMILESCc1cc(C(C2=CC[C@H](C(c3cc(C)c(O)c(I)c3)c3cc(I)c(O)c(I)c3)C=C2)c2cc(I)c(O)c(I)c2)cc(I)c1O
InChIInChI=1S/C34H26I6O4/c1-15-7-19(9-23(35)31(15)41)29(21-11-25(37)33(43)26(38)12-21)17-3-5-18(6-4-17)30(20-8-16(2)32(42)24(36)10-20)22-13-27(39)34(44)28(40)14-22/h3-5,7-14,18,29-30,41-44H,6H2,1-2H3/t18-,29?,30?/m1/s1
InChIKeyBHVNNWKQLBYHLU-DAOWSMMVSA-N
XLogP11.22
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001260.00
LogP ≤ 511.22
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 4-[(4-hydroxy-3,5-diiodophenyl)-[(1S)-4-[(4-hydroxy-3,5-diiodophenyl)-(4-hydroxy-3-iodo-5-methylphenyl)methyl]cyclohexa-2,4-dien-1-yl]methyl]-2-iodo-6-methylphenol?
The IUPAC name of 4-[(4-hydroxy-3,5-diiodophenyl)-[(1S)-4-[(4-hydroxy-3,5-diiodophenyl)-(4-hydroxy-3-iodo-5-methylphenyl)methyl]cyclohexa-2,4-dien-1-yl]methyl]-2-iodo-6-methylphenol (CID 163452614) is 4-[(4-hydroxy-3,5-diiodophenyl)-[(1S)-4-[(4-hydroxy-3,5-diiodophenyl)-(4-hydroxy-3-iodo-5-methylphenyl)methyl]cyclohexa-2,4-dien-1-yl]methyl]-2-iodo-6-methylphenol.
What is the SMILES notation for 4-[(4-hydroxy-3,5-diiodophenyl)-[(1S)-4-[(4-hydroxy-3,5-diiodophenyl)-(4-hydroxy-3-iodo-5-methylphenyl)methyl]cyclohexa-2,4-dien-1-yl]methyl]-2-iodo-6-methylphenol?
The canonical SMILES for 4-[(4-hydroxy-3,5-diiodophenyl)-[(1S)-4-[(4-hydroxy-3,5-diiodophenyl)-(4-hydroxy-3-iodo-5-methylphenyl)methyl]cyclohexa-2,4-dien-1-yl]methyl]-2-iodo-6-methylphenol is Cc1cc(C(C2=CC[C@H](C(c3cc(C)c(O)c(I)c3)c3cc(I)c(O)c(I)c3)C=C2)c2cc(I)c(O)c(I)c2)cc(I)c1O.
What is the InChIKey of 4-[(4-hydroxy-3,5-diiodophenyl)-[(1S)-4-[(4-hydroxy-3,5-diiodophenyl)-(4-hydroxy-3-iodo-5-methylphenyl)methyl]cyclohexa-2,4-dien-1-yl]methyl]-2-iodo-6-methylphenol?
The InChIKey is BHVNNWKQLBYHLU-DAOWSMMVSA-N. The full InChI is InChI=1S/C34H26I6O4/c1-15-7-19(9-23(35)31(15)41)29(21-11-25(37)33(43)26(38)12-21)17-3-5-18(6-4-17)30(20-8-16(2)32(42)24(36)10-20)22-13-27(39)34(44)28(40)14-22/h3-5,7-14,18,29-30,41-44H,6H2,1-2H3/t18-,29?,30?/m1/s1.
What are the key properties of 4-[(4-hydroxy-3,5-diiodophenyl)-[(1S)-4-[(4-hydroxy-3,5-diiodophenyl)-(4-hydroxy-3-iodo-5-methylphenyl)methyl]cyclohexa-2,4-dien-1-yl]methyl]-2-iodo-6-methylphenol?
4-[(4-hydroxy-3,5-diiodophenyl)-[(1S)-4-[(4-hydroxy-3,5-diiodophenyl)-(4-hydroxy-3-iodo-5-methylphenyl)methyl]cyclohexa-2,4-dien-1-yl]methyl]-2-iodo-6-methylphenol has a molecular weight of 1260.00 g/mol, XLogP of 11.22, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3,5-diiodophenyl)-[(1S)-4-[(4-hydroxy-3,5-diiodophenyl)-(4-hydroxy-3-iodo-5-methylphenyl)methyl]cyclohexa-2,4-dien-1-yl]methyl]-2-iodo-6-methylphenol is sourced from PubChem (CID 163452614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).