1-(4-tert-butylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline

C31H32N2 — CID 156667178

IUPAC1-(4-tert-butylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline
SMILESCC(C)(C)Cc1nccc2c1ccc1ccnc(-c3cc(C(C)(C)C)c4ccccc4c3)c12
InChIInChI=1S/C31H32N2/c1-30(2,3)19-27-24-12-11-20-13-15-33-29(28(20)25(24)14-16-32-27)22-17-21-9-7-8-10-23(21)26(18-22)31(4,5)6/h7-18H,19H2,1-6H3
InChIKeyMLYOYYMSLGGBIW-UHFFFAOYSA-N
MW432.61 g/mol
LogP8.49
Rot. Bonds2

About 1-(4-tert-butylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline

1-(4-tert-butylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline (PubChem CID 156667178) has the molecular formula C31H32N2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 1-(4-tert-butylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline.

Molecular Properties

Compound Name1-(4-tert-butylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline
PubChem CID156667178
Molecular FormulaC31H32N2
Molecular Weight432.61 g/mol
Exact Mass432.26
IUPAC Name1-(4-tert-butylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline
SMILESCC(C)(C)Cc1nccc2c1ccc1ccnc(-c3cc(C(C)(C)C)c4ccccc4c3)c12
InChIInChI=1S/C31H32N2/c1-30(2,3)19-27-24-12-11-20-13-15-33-29(28(20)25(24)14-16-32-27)22-17-21-9-7-8-10-23(21)26(18-22)31(4,5)6/h7-18H,19H2,1-6H3
InChIKeyMLYOYYMSLGGBIW-UHFFFAOYSA-N
XLogP8.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 58.49
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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Related Compounds

7-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-1,8-phenanthroline
CID 156667246
1-(4-tert-butylnaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)benzo[h]isoquinoline
CID 156667190
4-(4-tert-butylnaphthalen-2-yl)-2-(2,2-dimethylpropyl)-[1,3]tellurazolo[5,4-c]pyridine
CID 164733565
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156667177
9-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-5,7-diselena-3,10-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene
CID 167427597
7-(4-tert-butylnaphthalen-2-yl)-2-iodofuro[2,3-c]pyridine
CID 170660676
1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[3,2-c]pyridine
CID 171764358
1-(4-tert-butylnaphthalen-2-yl)-6-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)isoquinoline
CID 172542924
1-(4-tert-butylnaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-8-fluoro-[1]benzoselenolo[2,3-c]pyridine
CID 168736821
7-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylthieno[2,3-c]pyridine
CID 168852963
1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine
CID 168852902
1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 168852879

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline?
The IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline (CID 156667178) is 1-(4-tert-butylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline.
What is the SMILES notation for 1-(4-tert-butylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline?
The canonical SMILES for 1-(4-tert-butylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline is CC(C)(C)Cc1nccc2c1ccc1ccnc(-c3cc(C(C)(C)C)c4ccccc4c3)c12.
What is the InChIKey of 1-(4-tert-butylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline?
The InChIKey is MLYOYYMSLGGBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2/c1-30(2,3)19-27-24-12-11-20-13-15-33-29(28(20)25(24)14-16-32-27)22-17-21-9-7-8-10-23(21)26(18-22)31(4,5)6/h7-18H,19H2,1-6H3.
What are the key properties of 1-(4-tert-butylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline?
1-(4-tert-butylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline has a molecular weight of 432.61 g/mol, XLogP of 8.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline is sourced from PubChem (CID 156667178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).