[3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methanol

C30H30Br2N2O2 — CID 11250478

IUPAC[3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methanol
SMILESCCCCCCOCc1cc(Br)cc(-c2ccc(-c3ccc(-c4cc(Br)cc(CO)c4)cn3)nc2)c1
InChIInChI=1S/C30H30Br2N2O2/c1-2-3-4-5-10-36-20-22-12-26(16-28(32)14-22)24-7-9-30(34-18-24)29-8-6-23(17-33-29)25-11-21(19-35)13-27(31)15-25/h6-9,11-18,35H,2-5,10,19-20H2,1H3
InChIKeyHWYKYCAPFVRHJM-UHFFFAOYSA-N
MW610.39 g/mol
LogP8.59
Rot. Bonds11

About [3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methanol

[3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methanol (PubChem CID 11250478) has the molecular formula C30H30Br2N2O2 and a molecular weight of 610.39 g/mol. Its IUPAC name is [3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methanol.

Molecular Properties

Compound Name[3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methanol
PubChem CID11250478
Molecular FormulaC30H30Br2N2O2
Molecular Weight610.39 g/mol
Exact Mass608.07
IUPAC Name[3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methanol
SMILESCCCCCCOCc1cc(Br)cc(-c2ccc(-c3ccc(-c4cc(Br)cc(CO)c4)cn3)nc2)c1
InChIInChI=1S/C30H30Br2N2O2/c1-2-3-4-5-10-36-20-22-12-26(16-28(32)14-22)24-7-9-30(34-18-24)29-8-6-23(17-33-29)25-11-21(19-35)13-27(31)15-25/h6-9,11-18,35H,2-5,10,19-20H2,1H3
InChIKeyHWYKYCAPFVRHJM-UHFFFAOYSA-N
XLogP8.59
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.39
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methanol?
The IUPAC name of [3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methanol (CID 11250478) is [3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methanol.
What is the SMILES notation for [3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methanol?
The canonical SMILES for [3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methanol is CCCCCCOCc1cc(Br)cc(-c2ccc(-c3ccc(-c4cc(Br)cc(CO)c4)cn3)nc2)c1.
What is the InChIKey of [3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methanol?
The InChIKey is HWYKYCAPFVRHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Br2N2O2/c1-2-3-4-5-10-36-20-22-12-26(16-28(32)14-22)24-7-9-30(34-18-24)29-8-6-23(17-33-29)25-11-21(19-35)13-27(31)15-25/h6-9,11-18,35H,2-5,10,19-20H2,1H3.
What are the key properties of [3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methanol?
[3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methanol has a molecular weight of 610.39 g/mol, XLogP of 8.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methanol is sourced from PubChem (CID 11250478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).