4-(2-tert-butyl-6-methylphenyl)-2,9-dimethyl-7-(2-methyl-6-propan-2-ylphenyl)-1,10-phenanthroline

C35H38N2 — CID 118927448

IUPAC4-(2-tert-butyl-6-methylphenyl)-2,9-dimethyl-7-(2-methyl-6-propan-2-ylphenyl)-1,10-phenanthroline
SMILESCc1cc(-c2c(C)cccc2C(C)C)c2ccc3c(-c4c(C)cccc4C(C)(C)C)cc(C)nc3c2n1
InChIInChI=1S/C35H38N2/c1-20(2)25-14-10-12-21(3)31(25)28-18-23(5)36-33-26(28)16-17-27-29(19-24(6)37-34(27)33)32-22(4)13-11-15-30(32)35(7,8)9/h10-20H,1-9H3
InChIKeyYAFHLNQSZRNRLN-UHFFFAOYSA-N
MW486.70 g/mol
LogP9.77
Rot. Bonds3

About 4-(2-tert-butyl-6-methylphenyl)-2,9-dimethyl-7-(2-methyl-6-propan-2-ylphenyl)-1,10-phenanthroline

4-(2-tert-butyl-6-methylphenyl)-2,9-dimethyl-7-(2-methyl-6-propan-2-ylphenyl)-1,10-phenanthroline (PubChem CID 118927448) has the molecular formula C35H38N2 and a molecular weight of 486.70 g/mol. Its IUPAC name is 4-(2-tert-butyl-6-methylphenyl)-2,9-dimethyl-7-(2-methyl-6-propan-2-ylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name4-(2-tert-butyl-6-methylphenyl)-2,9-dimethyl-7-(2-methyl-6-propan-2-ylphenyl)-1,10-phenanthroline
PubChem CID118927448
Molecular FormulaC35H38N2
Molecular Weight486.70 g/mol
Exact Mass486.30
IUPAC Name4-(2-tert-butyl-6-methylphenyl)-2,9-dimethyl-7-(2-methyl-6-propan-2-ylphenyl)-1,10-phenanthroline
SMILESCc1cc(-c2c(C)cccc2C(C)C)c2ccc3c(-c4c(C)cccc4C(C)(C)C)cc(C)nc3c2n1
InChIInChI=1S/C35H38N2/c1-20(2)25-14-10-12-21(3)31(25)28-18-23(5)36-33-26(28)16-17-27-29(19-24(6)37-34(27)33)32-22(4)13-11-15-30(32)35(7,8)9/h10-20H,1-9H3
InChIKeyYAFHLNQSZRNRLN-UHFFFAOYSA-N
XLogP9.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butyl-6-methylphenyl)-2,9-dimethyl-7-(2-methyl-6-propan-2-ylphenyl)-1,10-phenanthroline?
The IUPAC name of 4-(2-tert-butyl-6-methylphenyl)-2,9-dimethyl-7-(2-methyl-6-propan-2-ylphenyl)-1,10-phenanthroline (CID 118927448) is 4-(2-tert-butyl-6-methylphenyl)-2,9-dimethyl-7-(2-methyl-6-propan-2-ylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 4-(2-tert-butyl-6-methylphenyl)-2,9-dimethyl-7-(2-methyl-6-propan-2-ylphenyl)-1,10-phenanthroline?
The canonical SMILES for 4-(2-tert-butyl-6-methylphenyl)-2,9-dimethyl-7-(2-methyl-6-propan-2-ylphenyl)-1,10-phenanthroline is Cc1cc(-c2c(C)cccc2C(C)C)c2ccc3c(-c4c(C)cccc4C(C)(C)C)cc(C)nc3c2n1.
What is the InChIKey of 4-(2-tert-butyl-6-methylphenyl)-2,9-dimethyl-7-(2-methyl-6-propan-2-ylphenyl)-1,10-phenanthroline?
The InChIKey is YAFHLNQSZRNRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2/c1-20(2)25-14-10-12-21(3)31(25)28-18-23(5)36-33-26(28)16-17-27-29(19-24(6)37-34(27)33)32-22(4)13-11-15-30(32)35(7,8)9/h10-20H,1-9H3.
What are the key properties of 4-(2-tert-butyl-6-methylphenyl)-2,9-dimethyl-7-(2-methyl-6-propan-2-ylphenyl)-1,10-phenanthroline?
4-(2-tert-butyl-6-methylphenyl)-2,9-dimethyl-7-(2-methyl-6-propan-2-ylphenyl)-1,10-phenanthroline has a molecular weight of 486.70 g/mol, XLogP of 9.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butyl-6-methylphenyl)-2,9-dimethyl-7-(2-methyl-6-propan-2-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 118927448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).