2-[4-(chloromethyl)-2,6-dimethoxyphenyl]-9-(2,6-dimethoxyphenyl)-1,10-phenanthroline

C29H25ClN2O4 — CID 11813089

IUPAC2-[4-(chloromethyl)-2,6-dimethoxyphenyl]-9-(2,6-dimethoxyphenyl)-1,10-phenanthroline
SMILESCOc1cccc(OC)c1-c1ccc2ccc3ccc(-c4c(OC)cc(CCl)cc4OC)nc3c2n1
InChIInChI=1S/C29H25ClN2O4/c1-33-22-6-5-7-23(34-2)26(22)20-12-10-18-8-9-19-11-13-21(32-29(19)28(18)31-20)27-24(35-3)14-17(16-30)15-25(27)36-4/h5-15H,16H2,1-4H3
InChIKeyGHGYRSDIQGSJNR-UHFFFAOYSA-N
MW500.98 g/mol
LogP6.89
Rot. Bonds7

About 2-[4-(chloromethyl)-2,6-dimethoxyphenyl]-9-(2,6-dimethoxyphenyl)-1,10-phenanthroline

2-[4-(chloromethyl)-2,6-dimethoxyphenyl]-9-(2,6-dimethoxyphenyl)-1,10-phenanthroline (PubChem CID 11813089) has the molecular formula C29H25ClN2O4 and a molecular weight of 500.98 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-2,6-dimethoxyphenyl]-9-(2,6-dimethoxyphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-(chloromethyl)-2,6-dimethoxyphenyl]-9-(2,6-dimethoxyphenyl)-1,10-phenanthroline
PubChem CID11813089
Molecular FormulaC29H25ClN2O4
Molecular Weight500.98 g/mol
Exact Mass500.15
IUPAC Name2-[4-(chloromethyl)-2,6-dimethoxyphenyl]-9-(2,6-dimethoxyphenyl)-1,10-phenanthroline
SMILESCOc1cccc(OC)c1-c1ccc2ccc3ccc(-c4c(OC)cc(CCl)cc4OC)nc3c2n1
InChIInChI=1S/C29H25ClN2O4/c1-33-22-6-5-7-23(34-2)26(22)20-12-10-18-8-9-19-11-13-21(32-29(19)28(18)31-20)27-24(35-3)14-17(16-30)15-25(27)36-4/h5-15H,16H2,1-4H3
InChIKeyGHGYRSDIQGSJNR-UHFFFAOYSA-N
XLogP6.89
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.98
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[[4-[9-(2,6-dimethoxyphenyl)-1,10-phenanthrolin-2-yl]-3,5-dimethoxyphenyl]methyl]propanedioate
CID 11006673
3,22-dimethoxy-8,17-dioxa-33,36-diazahexacyclo[22.8.4.02,7.018,23.027,35.030,34]hexatriaconta-1(33),2(7),3,5,18(23),19,21,24(36),25,27(35),28,30(34),31-tridecaene
CID 11226408
2,9-bis(2-methoxyphenyl)-1,10-phenanthroline
CID 10691911
2-chloro-4-(2,6-dimethoxyphenyl)-6-methylpyrimidine
CID 116811184
[6-(2,6-dimethoxyphenyl)-3-pyridinyl]methanol
CID 24729907
4-chloro-6-(2,6-dimethoxyphenyl)-2-propan-2-ylpyrimidine
CID 116811182
2-tert-butyl-4-chloro-6-(2,6-dimethoxyphenyl)pyrimidine
CID 116811210
4-(chloromethyl)-2,6-dimethoxyphenol
CID 86126298
2-(chloromethyl)-4-methoxy-1,3-benzoxazole
CID 11820045
2-(2,4-dimethoxyphenyl)-6-(2,6-dimethoxyphenyl)pyridine
CID 90670586
5-(2,6-dimethoxyphenyl)-2H-tetrazole
CID 10726952
2-fluoro-8-methoxyquinoline
CID 54155138

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-2,6-dimethoxyphenyl]-9-(2,6-dimethoxyphenyl)-1,10-phenanthroline?
The IUPAC name of 2-[4-(chloromethyl)-2,6-dimethoxyphenyl]-9-(2,6-dimethoxyphenyl)-1,10-phenanthroline (CID 11813089) is 2-[4-(chloromethyl)-2,6-dimethoxyphenyl]-9-(2,6-dimethoxyphenyl)-1,10-phenanthroline.
What is the SMILES notation for 2-[4-(chloromethyl)-2,6-dimethoxyphenyl]-9-(2,6-dimethoxyphenyl)-1,10-phenanthroline?
The canonical SMILES for 2-[4-(chloromethyl)-2,6-dimethoxyphenyl]-9-(2,6-dimethoxyphenyl)-1,10-phenanthroline is COc1cccc(OC)c1-c1ccc2ccc3ccc(-c4c(OC)cc(CCl)cc4OC)nc3c2n1.
What is the InChIKey of 2-[4-(chloromethyl)-2,6-dimethoxyphenyl]-9-(2,6-dimethoxyphenyl)-1,10-phenanthroline?
The InChIKey is GHGYRSDIQGSJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O4/c1-33-22-6-5-7-23(34-2)26(22)20-12-10-18-8-9-19-11-13-21(32-29(19)28(18)31-20)27-24(35-3)14-17(16-30)15-25(27)36-4/h5-15H,16H2,1-4H3.
What are the key properties of 2-[4-(chloromethyl)-2,6-dimethoxyphenyl]-9-(2,6-dimethoxyphenyl)-1,10-phenanthroline?
2-[4-(chloromethyl)-2,6-dimethoxyphenyl]-9-(2,6-dimethoxyphenyl)-1,10-phenanthroline has a molecular weight of 500.98 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-2,6-dimethoxyphenyl]-9-(2,6-dimethoxyphenyl)-1,10-phenanthroline is sourced from PubChem (CID 11813089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).