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

C31H32N2 — CID 156667246

IUPAC7-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-1,8-phenanthroline
SMILESCC(C)(C)Cc1ccnc2c1ccc1c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc12
InChIInChI=1S/C31H32N2/c1-30(2,3)19-21-13-15-33-29-24(21)11-12-25-26(29)14-16-32-28(25)22-17-20-9-7-8-10-23(20)27(18-22)31(4,5)6/h7-18H,19H2,1-6H3
InChIKeyLTKZQFKVYHRVSO-UHFFFAOYSA-N
MW432.61 g/mol
LogP8.49
Rot. Bonds2

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

7-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-1,8-phenanthroline (PubChem CID 156667246) has the molecular formula C31H32N2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 7-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-1,8-phenanthroline.

Molecular Properties

Compound Name7-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-1,8-phenanthroline
PubChem CID156667246
Molecular FormulaC31H32N2
Molecular Weight432.61 g/mol
Exact Mass432.26
IUPAC Name7-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-1,8-phenanthroline
SMILESCC(C)(C)Cc1ccnc2c1ccc1c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc12
InChIInChI=1S/C31H32N2/c1-30(2,3)19-21-13-15-33-29-24(21)11-12-25-26(29)14-16-32-28(25)22-17-20-9-7-8-10-23(20)27(18-22)31(4,5)6/h7-18H,19H2,1-6H3
InChIKeyLTKZQFKVYHRVSO-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

1-(4-tert-butylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline
CID 156667178
1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine
CID 154599505
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
4-(4-tert-butylnaphthalen-2-yl)-2-(2,2-dimethylpropyl)-[1,3]tellurazolo[5,4-c]pyridine
CID 164733565
7-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylthieno[2,3-c]pyridine
CID 168852963
1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 168852879
1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine
CID 168852902
1-(4-tert-butylnaphthalen-2-yl)-6-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)isoquinoline
CID 172542924
[7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-ethyl-diphenylsilane
CID 170660272
7-(4-tert-butylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine
CID 163485977
7-(4-tert-butylnaphthalen-2-yl)-2-iodofuro[2,3-c]pyridine
CID 170660676
4-(4-tert-butylnaphthalen-2-yl)-8-(2,6-difluorophenyl)benzo[c][2,7]naphthyridine
CID 176751480

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-1,8-phenanthroline?
The IUPAC name of 7-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-1,8-phenanthroline (CID 156667246) is 7-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-1,8-phenanthroline.
What is the SMILES notation for 7-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-1,8-phenanthroline?
The canonical SMILES for 7-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-1,8-phenanthroline is CC(C)(C)Cc1ccnc2c1ccc1c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc12.
What is the InChIKey of 7-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-1,8-phenanthroline?
The InChIKey is LTKZQFKVYHRVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2/c1-30(2,3)19-21-13-15-33-29-24(21)11-12-25-26(29)14-16-32-28(25)22-17-20-9-7-8-10-23(20)27(18-22)31(4,5)6/h7-18H,19H2,1-6H3.
What are the key properties of 7-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-1,8-phenanthroline?
7-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-1,8-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 7-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-1,8-phenanthroline is sourced from PubChem (CID 156667246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).