2,4-dibromo-6-[[3,4-diamino-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol

C20H18Br4N2O2 — CID 91394288

IUPAC2,4-dibromo-6-[[3,4-diamino-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol
SMILESNC1CCC(=Cc2cc(Br)cc(Br)c2O)C(=Cc2cc(Br)cc(Br)c2O)C1N
InChIInChI=1S/C20H18Br4N2O2/c21-12-4-10(19(27)15(23)7-12)3-9-1-2-17(25)18(26)14(9)6-11-5-13(22)8-16(24)20(11)28/h3-8,17-18,27-28H,1-2,25-26H2
InChIKeyPZUZNCKOPPGIAQ-UHFFFAOYSA-N
MW637.99 g/mol
LogP6.06
Rot. Bonds2

About 2,4-dibromo-6-[[3,4-diamino-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol

2,4-dibromo-6-[[3,4-diamino-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol (PubChem CID 91394288) has the molecular formula C20H18Br4N2O2 and a molecular weight of 637.99 g/mol. Its IUPAC name is 2,4-dibromo-6-[[3,4-diamino-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[[3,4-diamino-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol
PubChem CID91394288
Molecular FormulaC20H18Br4N2O2
Molecular Weight637.99 g/mol
Exact Mass633.81
IUPAC Name2,4-dibromo-6-[[3,4-diamino-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol
SMILESNC1CCC(=Cc2cc(Br)cc(Br)c2O)C(=Cc2cc(Br)cc(Br)c2O)C1N
InChIInChI=1S/C20H18Br4N2O2/c21-12-4-10(19(27)15(23)7-12)3-9-1-2-17(25)18(26)14(9)6-11-5-13(22)8-16(24)20(11)28/h3-8,17-18,27-28H,1-2,25-26H2
InChIKeyPZUZNCKOPPGIAQ-UHFFFAOYSA-N
XLogP6.06
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.99
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[[3,4-diamino-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol?
The IUPAC name of 2,4-dibromo-6-[[3,4-diamino-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol (CID 91394288) is 2,4-dibromo-6-[[3,4-diamino-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[[3,4-diamino-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[[3,4-diamino-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol is NC1CCC(=Cc2cc(Br)cc(Br)c2O)C(=Cc2cc(Br)cc(Br)c2O)C1N.
What is the InChIKey of 2,4-dibromo-6-[[3,4-diamino-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol?
The InChIKey is PZUZNCKOPPGIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br4N2O2/c21-12-4-10(19(27)15(23)7-12)3-9-1-2-17(25)18(26)14(9)6-11-5-13(22)8-16(24)20(11)28/h3-8,17-18,27-28H,1-2,25-26H2.
What are the key properties of 2,4-dibromo-6-[[3,4-diamino-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol?
2,4-dibromo-6-[[3,4-diamino-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol has a molecular weight of 637.99 g/mol, XLogP of 6.06, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[[3,4-diamino-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]cyclohexylidene]methyl]phenol is sourced from PubChem (CID 91394288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).