4,7-bis[4-(6-bromohexoxy)phenyl]-2,9-dimethyl-1,10-phenanthroline

C38H42Br2N2O2 — CID 169016928

IUPAC4,7-bis[4-(6-bromohexoxy)phenyl]-2,9-dimethyl-1,10-phenanthroline
SMILESCc1cc(-c2ccc(OCCCCCCBr)cc2)c2ccc3c(-c4ccc(OCCCCCCBr)cc4)cc(C)nc3c2n1
InChIInChI=1S/C38H42Br2N2O2/c1-27-25-35(29-11-15-31(16-12-29)43-23-9-5-3-7-21-39)33-19-20-34-36(26-28(2)42-38(34)37(33)41-27)30-13-17-32(18-14-30)44-24-10-6-4-8-22-40/h11-20,25-26H,3-10,21-24H2,1-2H3
InChIKeyRJWYJMVNWKBDHA-UHFFFAOYSA-N
MW718.57 g/mol
LogP11.40
Rot. Bonds16

About 4,7-bis[4-(6-bromohexoxy)phenyl]-2,9-dimethyl-1,10-phenanthroline

4,7-bis[4-(6-bromohexoxy)phenyl]-2,9-dimethyl-1,10-phenanthroline (PubChem CID 169016928) has the molecular formula C38H42Br2N2O2 and a molecular weight of 718.57 g/mol. Its IUPAC name is 4,7-bis[4-(6-bromohexoxy)phenyl]-2,9-dimethyl-1,10-phenanthroline.

Molecular Properties

Compound Name4,7-bis[4-(6-bromohexoxy)phenyl]-2,9-dimethyl-1,10-phenanthroline
PubChem CID169016928
Molecular FormulaC38H42Br2N2O2
Molecular Weight718.57 g/mol
Exact Mass716.16
IUPAC Name4,7-bis[4-(6-bromohexoxy)phenyl]-2,9-dimethyl-1,10-phenanthroline
SMILESCc1cc(-c2ccc(OCCCCCCBr)cc2)c2ccc3c(-c4ccc(OCCCCCCBr)cc4)cc(C)nc3c2n1
InChIInChI=1S/C38H42Br2N2O2/c1-27-25-35(29-11-15-31(16-12-29)43-23-9-5-3-7-21-39)33-19-20-34-36(26-28(2)42-38(34)37(33)41-27)30-13-17-32(18-14-30)44-24-10-6-4-8-22-40/h11-20,25-26H,3-10,21-24H2,1-2H3
InChIKeyRJWYJMVNWKBDHA-UHFFFAOYSA-N
XLogP11.40
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.57
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,7-bis[4-(6-bromohexoxy)phenyl]-2,9-dimethyl-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

Related Compounds

1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191
1-(9-bromononoxy)-4-methylbenzene
CID 105343245
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
1-(20-bromoicosoxy)-4-methoxybenzene
CID 15444591
4,7-bis(3,5-dihexylphenyl)-2,9-dimethyl-1,10-phenanthroline
CID 141480424
2-(9-bromononoxy)-6-methylnaphthalene
CID 118670324
1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane
CID 160801660
1-[4-[4-(6-bromohexoxy)phenyl]phenyl]-2,3-difluoro-4-octoxybenzene
CID 71442474
1-(5-bromopentoxy)-4-tert-butylbenzene
CID 5186697
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
4-[4-(7-bromoheptoxy)phenyl]dithiole-3-thione
CID 141447422
1,3,6,8-tetrakis(6-hexoxynaphthalen-2-yl)pyrene
CID 102054330

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[4-(6-bromohexoxy)phenyl]-2,9-dimethyl-1,10-phenanthroline?
The IUPAC name of 4,7-bis[4-(6-bromohexoxy)phenyl]-2,9-dimethyl-1,10-phenanthroline (CID 169016928) is 4,7-bis[4-(6-bromohexoxy)phenyl]-2,9-dimethyl-1,10-phenanthroline.
What is the SMILES notation for 4,7-bis[4-(6-bromohexoxy)phenyl]-2,9-dimethyl-1,10-phenanthroline?
The canonical SMILES for 4,7-bis[4-(6-bromohexoxy)phenyl]-2,9-dimethyl-1,10-phenanthroline is Cc1cc(-c2ccc(OCCCCCCBr)cc2)c2ccc3c(-c4ccc(OCCCCCCBr)cc4)cc(C)nc3c2n1.
What is the InChIKey of 4,7-bis[4-(6-bromohexoxy)phenyl]-2,9-dimethyl-1,10-phenanthroline?
The InChIKey is RJWYJMVNWKBDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42Br2N2O2/c1-27-25-35(29-11-15-31(16-12-29)43-23-9-5-3-7-21-39)33-19-20-34-36(26-28(2)42-38(34)37(33)41-27)30-13-17-32(18-14-30)44-24-10-6-4-8-22-40/h11-20,25-26H,3-10,21-24H2,1-2H3.
What are the key properties of 4,7-bis[4-(6-bromohexoxy)phenyl]-2,9-dimethyl-1,10-phenanthroline?
4,7-bis[4-(6-bromohexoxy)phenyl]-2,9-dimethyl-1,10-phenanthroline has a molecular weight of 718.57 g/mol, XLogP of 11.40, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[4-(6-bromohexoxy)phenyl]-2,9-dimethyl-1,10-phenanthroline is sourced from PubChem (CID 169016928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).