2,9-bis(2,4-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,4-dimethyl-5-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,5-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline

C156H120N6 — CID 159607022

IUPAC2,9-bis(2,4-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,4-dimethyl-5-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,5-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline
SMILESCc1cc(-c2ccccc2)c(C)c(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5cc(C)cc(-c6ccccc6)c5C)nc4c3n2)c1.Cc1cc(C)c(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5cc(-c6ccccc6)c(C)cc5C)nc4c3n2)cc1-c1ccccc1.Cc1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5ccc(C)c(-c6ccccc6)c5C)nc4c3n2)c(C)c1-c1ccccc1
InChIInChI=1S/3C52H40N2/c1-33-25-27-41(35(3)49(33)39-21-13-7-14-22-39)47-31-45(37-17-9-5-10-18-37)43-29-30-44-46(38-19-11-6-12-20-38)32-48(54-52(44)51(43)53-47)42-28-26-34(2)50(36(42)4)40-23-15-8-16-24-40;1-33-27-35(3)45(29-43(33)37-17-9-5-10-18-37)49-31-47(39-21-13-7-14-22-39)41-25-26-42-48(40-23-15-8-16-24-40)32-50(54-52(42)51(41)53-49)46-30-44(34(2)28-36(46)4)38-19-11-6-12-20-38;1-33-27-43(37-17-9-5-10-18-37)35(3)45(29-33)49-31-47(39-21-13-7-14-22-39)41-25-26-42-48(40-23-15-8-16-24-40)32-50(54-52(42)51(41)53-49)46-30-34(2)28-44(36(46)4)38-19-11-6-12-20-38/h3*5-32H,1-4H3
InChIKeyMMFAWCASQLVNRJ-UHFFFAOYSA-N
MW2078.72 g/mol
LogP42.06
Rot. Bonds18

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

2,9-bis(2,4-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,4-dimethyl-5-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,5-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline (PubChem CID 159607022) has the molecular formula C156H120N6 and a molecular weight of 2078.72 g/mol. Its IUPAC name is 2,9-bis(2,4-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,4-dimethyl-5-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,5-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis(2,4-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,4-dimethyl-5-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,5-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline
PubChem CID159607022
Molecular FormulaC156H120N6
Molecular Weight2078.72 g/mol
Exact Mass2076.96
IUPAC Name2,9-bis(2,4-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,4-dimethyl-5-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,5-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline
SMILESCc1cc(-c2ccccc2)c(C)c(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5cc(C)cc(-c6ccccc6)c5C)nc4c3n2)c1.Cc1cc(C)c(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5cc(-c6ccccc6)c(C)cc5C)nc4c3n2)cc1-c1ccccc1.Cc1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5ccc(C)c(-c6ccccc6)c5C)nc4c3n2)c(C)c1-c1ccccc1
InChIInChI=1S/3C52H40N2/c1-33-25-27-41(35(3)49(33)39-21-13-7-14-22-39)47-31-45(37-17-9-5-10-18-37)43-29-30-44-46(38-19-11-6-12-20-38)32-48(54-52(44)51(43)53-47)42-28-26-34(2)50(36(42)4)40-23-15-8-16-24-40;1-33-27-35(3)45(29-43(33)37-17-9-5-10-18-37)49-31-47(39-21-13-7-14-22-39)41-25-26-42-48(40-23-15-8-16-24-40)32-50(54-52(42)51(41)53-49)46-30-44(34(2)28-36(46)4)38-19-11-6-12-20-38;1-33-27-43(37-17-9-5-10-18-37)35(3)45(29-33)49-31-47(39-21-13-7-14-22-39)41-25-26-42-48(40-23-15-8-16-24-40)32-50(54-52(42)51(41)53-49)46-30-34(2)28-44(36(46)4)38-19-11-6-12-20-38/h3*5-32H,1-4H3
InChIKeyMMFAWCASQLVNRJ-UHFFFAOYSA-N
XLogP42.06
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms162
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002078.72
LogP ≤ 542.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,9-bis(2,4-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,4-dimethyl-5-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,5-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline with MolForge

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Related Compounds

2,9-bis(2,5-dimethylphenyl)-4,7-bis(4-phenylphenyl)-1,10-phenanthroline
CID 70909605
2,9-bis(2,3-dimethylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,4-dimethylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,6-dimethylphenyl)-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-2,9-bis(2,3,4-trimethylphenyl)-1,10-phenanthroline
CID 159094402
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
2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 11375703
4,7-diphenyl-2,9-bis(3,4,5-trimethylphenyl)-1,10-phenanthroline
CID 22972089
2,9-bis(5-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 23405085
2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
2,9-bis(3-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 23405079
2-methyl-4,7,9-triphenyl-1,10-phenanthroline
CID 58704555
2,4-dimethyl-1,3,5-triphenylbenzene
CID 54408386
4,7-diphenyl-2,9-bis(2,3,4-triethylphenyl)-1,10-phenanthroline
CID 23405089
2-methyl-9-[2-methyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-4-phenyl-1,10-phenanthroline
CID 59736480

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(2,4-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,4-dimethyl-5-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,5-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline?
The IUPAC name of 2,9-bis(2,4-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,4-dimethyl-5-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,5-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline (CID 159607022) is 2,9-bis(2,4-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,4-dimethyl-5-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,5-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis(2,4-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,4-dimethyl-5-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,5-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline?
The canonical SMILES for 2,9-bis(2,4-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,4-dimethyl-5-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,5-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline is Cc1cc(-c2ccccc2)c(C)c(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5cc(C)cc(-c6ccccc6)c5C)nc4c3n2)c1.Cc1cc(C)c(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5cc(-c6ccccc6)c(C)cc5C)nc4c3n2)cc1-c1ccccc1.Cc1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5ccc(C)c(-c6ccccc6)c5C)nc4c3n2)c(C)c1-c1ccccc1.
What is the InChIKey of 2,9-bis(2,4-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,4-dimethyl-5-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,5-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline?
The InChIKey is MMFAWCASQLVNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C52H40N2/c1-33-25-27-41(35(3)49(33)39-21-13-7-14-22-39)47-31-45(37-17-9-5-10-18-37)43-29-30-44-46(38-19-11-6-12-20-38)32-48(54-52(44)51(43)53-47)42-28-26-34(2)50(36(42)4)40-23-15-8-16-24-40;1-33-27-35(3)45(29-43(33)37-17-9-5-10-18-37)49-31-47(39-21-13-7-14-22-39)41-25-26-42-48(40-23-15-8-16-24-40)32-50(54-52(42)51(41)53-49)46-30-44(34(2)28-36(46)4)38-19-11-6-12-20-38;1-33-27-43(37-17-9-5-10-18-37)35(3)45(29-33)49-31-47(39-21-13-7-14-22-39)41-25-26-42-48(40-23-15-8-16-24-40)32-50(54-52(42)51(41)53-49)46-30-34(2)28-44(36(46)4)38-19-11-6-12-20-38/h3*5-32H,1-4H3.
What are the key properties of 2,9-bis(2,4-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,4-dimethyl-5-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,5-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline?
2,9-bis(2,4-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,4-dimethyl-5-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,5-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline has a molecular weight of 2078.72 g/mol, XLogP of 42.06, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(2,4-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,4-dimethyl-5-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(2,5-dimethyl-3-phenylphenyl)-4,7-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 159607022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).