4,7-bis(3,5-dihexylphenyl)-2,9-dimethyl-1,10-phenanthroline

C50H68N2 — CID 141480424

IUPAC4,7-bis(3,5-dihexylphenyl)-2,9-dimethyl-1,10-phenanthroline
SMILESCCCCCCc1cc(CCCCCC)cc(-c2cc(C)nc3c2ccc2c(-c4cc(CCCCCC)cc(CCCCCC)c4)cc(C)nc23)c1
InChIInChI=1S/C50H68N2/c1-7-11-15-19-23-39-31-40(24-20-16-12-8-2)34-43(33-39)47-29-37(5)51-49-45(47)27-28-46-48(30-38(6)52-50(46)49)44-35-41(25-21-17-13-9-3)32-42(36-44)26-22-18-14-10-4/h27-36H,7-26H2,1-6H3
InChIKeyPKOVDCAHLRRHHL-UHFFFAOYSA-N
MW697.11 g/mol
LogP15.23
Rot. Bonds22

About 4,7-bis(3,5-dihexylphenyl)-2,9-dimethyl-1,10-phenanthroline

4,7-bis(3,5-dihexylphenyl)-2,9-dimethyl-1,10-phenanthroline (PubChem CID 141480424) has the molecular formula C50H68N2 and a molecular weight of 697.11 g/mol. Its IUPAC name is 4,7-bis(3,5-dihexylphenyl)-2,9-dimethyl-1,10-phenanthroline.

Molecular Properties

Compound Name4,7-bis(3,5-dihexylphenyl)-2,9-dimethyl-1,10-phenanthroline
PubChem CID141480424
Molecular FormulaC50H68N2
Molecular Weight697.11 g/mol
Exact Mass696.54
IUPAC Name4,7-bis(3,5-dihexylphenyl)-2,9-dimethyl-1,10-phenanthroline
SMILESCCCCCCc1cc(CCCCCC)cc(-c2cc(C)nc3c2ccc2c(-c4cc(CCCCCC)cc(CCCCCC)c4)cc(C)nc23)c1
InChIInChI=1S/C50H68N2/c1-7-11-15-19-23-39-31-40(24-20-16-12-8-2)34-43(33-39)47-29-37(5)51-49-45(47)27-28-46-48(30-38(6)52-50(46)49)44-35-41(25-21-17-13-9-3)32-42(36-44)26-22-18-14-10-4/h27-36H,7-26H2,1-6H3
InChIKeyPKOVDCAHLRRHHL-UHFFFAOYSA-N
XLogP15.23
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.11
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,7-bis(3,5-dihexylphenyl)-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

1,3-didecyl-5-(3,5-didecylphenyl)benzene
CID 150677432
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
2-(3,5-dihexylphenyl)-4,6-bis(2,4,5-trimethylphenyl)-1,3,5-triazine
CID 118119391
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
2-octylazulene
CID 101406191
7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411450
1,3,6,8-tetrakis[4-(4-heptylphenyl)phenyl]pyrene
CID 102042747
1-ethyl-3,5-di(tetradecyl)benzene
CID 91801932
2,5,8,11,20-pentakis(4-octylphenyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene
CID 101237602
1,3-di(tetradecyl)benzene
CID 91053224
2-(3,5-dihexylphenyl)-4,6-bis(5-methylpyrimidin-2-yl)-1,3,5-triazine;2-(4-dodecylphenyl)-4,6-bis(5-methylpyrimidin-2-yl)-1,3,5-triazine
CID 159204192
6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene
CID 162784810

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(3,5-dihexylphenyl)-2,9-dimethyl-1,10-phenanthroline?
The IUPAC name of 4,7-bis(3,5-dihexylphenyl)-2,9-dimethyl-1,10-phenanthroline (CID 141480424) is 4,7-bis(3,5-dihexylphenyl)-2,9-dimethyl-1,10-phenanthroline.
What is the SMILES notation for 4,7-bis(3,5-dihexylphenyl)-2,9-dimethyl-1,10-phenanthroline?
The canonical SMILES for 4,7-bis(3,5-dihexylphenyl)-2,9-dimethyl-1,10-phenanthroline is CCCCCCc1cc(CCCCCC)cc(-c2cc(C)nc3c2ccc2c(-c4cc(CCCCCC)cc(CCCCCC)c4)cc(C)nc23)c1.
What is the InChIKey of 4,7-bis(3,5-dihexylphenyl)-2,9-dimethyl-1,10-phenanthroline?
The InChIKey is PKOVDCAHLRRHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H68N2/c1-7-11-15-19-23-39-31-40(24-20-16-12-8-2)34-43(33-39)47-29-37(5)51-49-45(47)27-28-46-48(30-38(6)52-50(46)49)44-35-41(25-21-17-13-9-3)32-42(36-44)26-22-18-14-10-4/h27-36H,7-26H2,1-6H3.
What are the key properties of 4,7-bis(3,5-dihexylphenyl)-2,9-dimethyl-1,10-phenanthroline?
4,7-bis(3,5-dihexylphenyl)-2,9-dimethyl-1,10-phenanthroline has a molecular weight of 697.11 g/mol, XLogP of 15.23, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(3,5-dihexylphenyl)-2,9-dimethyl-1,10-phenanthroline is sourced from PubChem (CID 141480424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).