2-[2,5-dimethyl-4-(9-methyl-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-methyl-4,7-diphenyl-1,10-phenanthroline

C58H42N4 — CID 59736414

IUPAC2-[2,5-dimethyl-4-(9-methyl-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-methyl-4,7-diphenyl-1,10-phenanthroline
SMILESCc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(-c4cc(C)c(-c5cc(-c6ccccc6)c6ccc7c(-c8ccccc8)cc(C)nc7c6n5)cc4C)nc3c2n1
InChIInChI=1S/C58H42N4/c1-35-29-48(54-34-52(42-23-15-8-16-24-42)46-28-26-44-50(40-19-11-6-12-20-40)32-38(4)60-56(44)58(46)62-54)36(2)30-47(35)53-33-51(41-21-13-7-14-22-41)45-27-25-43-49(39-17-9-5-10-18-39)31-37(3)59-55(43)57(45)61-53/h5-34H,1-4H3
InChIKeyRNBHBHLTELGFGM-UHFFFAOYSA-N
MW795.00 g/mol
LogP15.12
Rot. Bonds6

About 2-[2,5-dimethyl-4-(9-methyl-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-methyl-4,7-diphenyl-1,10-phenanthroline

2-[2,5-dimethyl-4-(9-methyl-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-methyl-4,7-diphenyl-1,10-phenanthroline (PubChem CID 59736414) has the molecular formula C58H42N4 and a molecular weight of 795.00 g/mol. Its IUPAC name is 2-[2,5-dimethyl-4-(9-methyl-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-methyl-4,7-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-[2,5-dimethyl-4-(9-methyl-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-methyl-4,7-diphenyl-1,10-phenanthroline
PubChem CID59736414
Molecular FormulaC58H42N4
Molecular Weight795.00 g/mol
Exact Mass794.34
IUPAC Name2-[2,5-dimethyl-4-(9-methyl-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-methyl-4,7-diphenyl-1,10-phenanthroline
SMILESCc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(-c4cc(C)c(-c5cc(-c6ccccc6)c6ccc7c(-c8ccccc8)cc(C)nc7c6n5)cc4C)nc3c2n1
InChIInChI=1S/C58H42N4/c1-35-29-48(54-34-52(42-23-15-8-16-24-42)46-28-26-44-50(40-19-11-6-12-20-40)32-38(4)60-56(44)58(46)62-54)36(2)30-47(35)53-33-51(41-21-13-7-14-22-41)45-27-25-43-49(39-17-9-5-10-18-39)31-37(3)59-55(43)57(45)61-53/h5-34H,1-4H3
InChIKeyRNBHBHLTELGFGM-UHFFFAOYSA-N
XLogP15.12
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.00
LogP ≤ 515.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4,7,9-triphenyl-1,10-phenanthroline
CID 58704555
2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 11375703
2-methyl-9-[2-methyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-4-phenyl-1,10-phenanthroline
CID 59736480
2,9-bis(2,5-dimethylphenyl)-4,7-bis(4-phenylphenyl)-1,10-phenanthroline
CID 70909605
4,7-diphenyl-2,9-bis(3,4,5-trimethylphenyl)-1,10-phenanthroline
CID 22972089
2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
2,9-bis(5-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 23405085
disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;methanesulfonate;hydrate
CID 154701020
2,9-dimethyl-4,7-bis(4-methylphenyl)-1,10-phenanthroline
CID 71202847
2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;sulfo hydrogen sulfate
CID 69027063
9-[2,5-dimethyl-4-(9-phenoxy-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-phenoxy-4-phenyl-1,10-phenanthroline
CID 59736527
2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-4-phenyl-1,10-phenanthroline
CID 168818387

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-4-(9-methyl-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-methyl-4,7-diphenyl-1,10-phenanthroline?
The IUPAC name of 2-[2,5-dimethyl-4-(9-methyl-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-methyl-4,7-diphenyl-1,10-phenanthroline (CID 59736414) is 2-[2,5-dimethyl-4-(9-methyl-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-methyl-4,7-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 2-[2,5-dimethyl-4-(9-methyl-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-methyl-4,7-diphenyl-1,10-phenanthroline?
The canonical SMILES for 2-[2,5-dimethyl-4-(9-methyl-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-methyl-4,7-diphenyl-1,10-phenanthroline is Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(-c4cc(C)c(-c5cc(-c6ccccc6)c6ccc7c(-c8ccccc8)cc(C)nc7c6n5)cc4C)nc3c2n1.
What is the InChIKey of 2-[2,5-dimethyl-4-(9-methyl-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-methyl-4,7-diphenyl-1,10-phenanthroline?
The InChIKey is RNBHBHLTELGFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N4/c1-35-29-48(54-34-52(42-23-15-8-16-24-42)46-28-26-44-50(40-19-11-6-12-20-40)32-38(4)60-56(44)58(46)62-54)36(2)30-47(35)53-33-51(41-21-13-7-14-22-41)45-27-25-43-49(39-17-9-5-10-18-39)31-37(3)59-55(43)57(45)61-53/h5-34H,1-4H3.
What are the key properties of 2-[2,5-dimethyl-4-(9-methyl-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-methyl-4,7-diphenyl-1,10-phenanthroline?
2-[2,5-dimethyl-4-(9-methyl-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-methyl-4,7-diphenyl-1,10-phenanthroline has a molecular weight of 795.00 g/mol, XLogP of 15.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-4-(9-methyl-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-methyl-4,7-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 59736414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).