3-bromo-2,9-bis(2,6-dimethoxyphenyl)-8-ethynyl-1,10-phenanthroline

C30H23BrN2O4 — CID 101090026

IUPAC3-bromo-2,9-bis(2,6-dimethoxyphenyl)-8-ethynyl-1,10-phenanthroline
SMILESC#Cc1cc2ccc3cc(Br)c(-c4c(OC)cccc4OC)nc3c2nc1-c1c(OC)cccc1OC
InChIInChI=1S/C30H23BrN2O4/c1-6-17-15-18-13-14-19-16-20(31)30(26-23(36-4)11-8-12-24(26)37-5)33-29(19)28(18)32-27(17)25-21(34-2)9-7-10-22(25)35-3/h1,7-16H,2-5H3
InChIKeyYCUARCOFLNGQIV-UHFFFAOYSA-N
MW555.43 g/mol
LogP6.90
Rot. Bonds6

About 3-bromo-2,9-bis(2,6-dimethoxyphenyl)-8-ethynyl-1,10-phenanthroline

3-bromo-2,9-bis(2,6-dimethoxyphenyl)-8-ethynyl-1,10-phenanthroline (PubChem CID 101090026) has the molecular formula C30H23BrN2O4 and a molecular weight of 555.43 g/mol. Its IUPAC name is 3-bromo-2,9-bis(2,6-dimethoxyphenyl)-8-ethynyl-1,10-phenanthroline.

Molecular Properties

Compound Name3-bromo-2,9-bis(2,6-dimethoxyphenyl)-8-ethynyl-1,10-phenanthroline
PubChem CID101090026
Molecular FormulaC30H23BrN2O4
Molecular Weight555.43 g/mol
Exact Mass554.08
IUPAC Name3-bromo-2,9-bis(2,6-dimethoxyphenyl)-8-ethynyl-1,10-phenanthroline
SMILESC#Cc1cc2ccc3cc(Br)c(-c4c(OC)cccc4OC)nc3c2nc1-c1c(OC)cccc1OC
InChIInChI=1S/C30H23BrN2O4/c1-6-17-15-18-13-14-19-16-20(31)30(26-23(36-4)11-8-12-24(26)37-5)33-29(19)28(18)32-27(17)25-21(34-2)9-7-10-22(25)35-3/h1,7-16H,2-5H3
InChIKeyYCUARCOFLNGQIV-UHFFFAOYSA-N
XLogP6.90
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.43
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-bromo-2,9-bis(2,6-dimethoxyphenyl)-8-ethynyl-1,10-phenanthroline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,9-bis(2,6-dimethoxyphenyl)-8-ethynyl-1,10-phenanthroline?
The IUPAC name of 3-bromo-2,9-bis(2,6-dimethoxyphenyl)-8-ethynyl-1,10-phenanthroline (CID 101090026) is 3-bromo-2,9-bis(2,6-dimethoxyphenyl)-8-ethynyl-1,10-phenanthroline.
What is the SMILES notation for 3-bromo-2,9-bis(2,6-dimethoxyphenyl)-8-ethynyl-1,10-phenanthroline?
The canonical SMILES for 3-bromo-2,9-bis(2,6-dimethoxyphenyl)-8-ethynyl-1,10-phenanthroline is C#Cc1cc2ccc3cc(Br)c(-c4c(OC)cccc4OC)nc3c2nc1-c1c(OC)cccc1OC.
What is the InChIKey of 3-bromo-2,9-bis(2,6-dimethoxyphenyl)-8-ethynyl-1,10-phenanthroline?
The InChIKey is YCUARCOFLNGQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrN2O4/c1-6-17-15-18-13-14-19-16-20(31)30(26-23(36-4)11-8-12-24(26)37-5)33-29(19)28(18)32-27(17)25-21(34-2)9-7-10-22(25)35-3/h1,7-16H,2-5H3.
What are the key properties of 3-bromo-2,9-bis(2,6-dimethoxyphenyl)-8-ethynyl-1,10-phenanthroline?
3-bromo-2,9-bis(2,6-dimethoxyphenyl)-8-ethynyl-1,10-phenanthroline has a molecular weight of 555.43 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,9-bis(2,6-dimethoxyphenyl)-8-ethynyl-1,10-phenanthroline is sourced from PubChem (CID 101090026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).