2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;bis(guanidine)

C17H22Br4N6O2 — CID 6454101

IUPAC2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;bis(guanidine)
SMILESCC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1.[H]N=C(N)N.[H]N=C(N)N
InChIInChI=1S/C15H12Br4O2.2CH5N3/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8;2*2-1(3)4/h3-6,20-21H,1-2H3;2*(H5,2,3,4)
InChIKeyLBTKSSJRLOXGSV-UHFFFAOYSA-N
MW662.02 g/mol
LogP4.15
Rot. Bonds2

About 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;bis(guanidine)

2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;bis(guanidine) (PubChem CID 6454101) has the molecular formula C17H22Br4N6O2 and a molecular weight of 662.02 g/mol. Its IUPAC name is 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;bis(guanidine).

Molecular Properties

Compound Name2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;bis(guanidine)
PubChem CID6454101
Molecular FormulaC17H22Br4N6O2
Molecular Weight662.02 g/mol
Exact Mass657.85
IUPAC Name2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;bis(guanidine)
SMILESCC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1.[H]N=C(N)N.[H]N=C(N)N
InChIInChI=1S/C15H12Br4O2.2CH5N3/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8;2*2-1(3)4/h3-6,20-21H,1-2H3;2*(H5,2,3,4)
InChIKeyLBTKSSJRLOXGSV-UHFFFAOYSA-N
XLogP4.15
TPSA192.24 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.02
LogP ≤ 54.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;bis(guanidine)?
The IUPAC name of 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;bis(guanidine) (CID 6454101) is 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;bis(guanidine).
What is the SMILES notation for 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;bis(guanidine)?
The canonical SMILES for 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;bis(guanidine) is CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1.[H]N=C(N)N.[H]N=C(N)N.
What is the InChIKey of 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;bis(guanidine)?
The InChIKey is LBTKSSJRLOXGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br4O2.2CH5N3/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8;2*2-1(3)4/h3-6,20-21H,1-2H3;2*(H5,2,3,4).
What are the key properties of 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;bis(guanidine)?
2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;bis(guanidine) has a molecular weight of 662.02 g/mol, XLogP of 4.15, 2 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;bis(guanidine) is sourced from PubChem (CID 6454101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).