1-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-2-methyl-2,7-phenanthrolin-2-ium

C33H37N2+ — CID 156667184

IUPAC1-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-2-methyl-2,7-phenanthrolin-2-ium
SMILESCc1c(-c2c3c(ccc4nc(CC(C)(C)C)ccc43)cc[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C33H37N2/c1-21-24-11-9-10-12-25(24)28(33(5,6)7)19-27(21)31-30-22(17-18-35(31)8)13-16-29-26(30)15-14-23(34-29)20-32(2,3)4/h9-19H,20H2,1-8H3/q+1
InChIKeyHTBADVVTIKVASE-UHFFFAOYSA-N
MW461.67 g/mol
LogP8.23
Rot. Bonds2

About 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-2-methyl-2,7-phenanthrolin-2-ium

1-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-2-methyl-2,7-phenanthrolin-2-ium (PubChem CID 156667184) has the molecular formula C33H37N2+ and a molecular weight of 461.67 g/mol. Its IUPAC name is 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-2-methyl-2,7-phenanthrolin-2-ium.

Molecular Properties

Compound Name1-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-2-methyl-2,7-phenanthrolin-2-ium
PubChem CID156667184
Molecular FormulaC33H37N2+
Molecular Weight461.67 g/mol
Exact Mass461.30
IUPAC Name1-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-2-methyl-2,7-phenanthrolin-2-ium
SMILESCc1c(-c2c3c(ccc4nc(CC(C)(C)C)ccc43)cc[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C33H37N2/c1-21-24-11-9-10-12-25(24)28(33(5,6)7)19-27(21)31-30-22(17-18-35(31)8)13-16-29-26(30)15-14-23(34-29)20-32(2,3)4/h9-19H,20H2,1-8H3/q+1
InChIKeyHTBADVVTIKVASE-UHFFFAOYSA-N
XLogP8.23
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium
CID 166054743
10,17-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-18-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene
CID 168732785
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-[4-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium
CID 171459317
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-[3-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium
CID 171459458
[9-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]carbazol-1-yl]-trimethylgermane
CID 171459239
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[3,2-c]pyridin-2-ium
CID 171459238
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-5-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]tellurazolo[4,5-c]pyridin-5-ium
CID 164733424
15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,5,5,6,6-octafluoro-14-methyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 165383609
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium
CID 165160783
1-(2,3-dimethyl-5-phenylphenyl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium
CID 155638467
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-6,7-bis(trifluoromethyl)pteridin-3-ium
CID 170395542
5-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-2,3,8-tris(trifluoromethyl)pyrazino[2,3-d]pyridazin-6-ium
CID 170395575

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-2-methyl-2,7-phenanthrolin-2-ium?
The IUPAC name of 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-2-methyl-2,7-phenanthrolin-2-ium (CID 156667184) is 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-2-methyl-2,7-phenanthrolin-2-ium.
What is the SMILES notation for 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-2-methyl-2,7-phenanthrolin-2-ium?
The canonical SMILES for 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-2-methyl-2,7-phenanthrolin-2-ium is Cc1c(-c2c3c(ccc4nc(CC(C)(C)C)ccc43)cc[n+]2C)cc(C(C)(C)C)c2ccccc12.
What is the InChIKey of 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-2-methyl-2,7-phenanthrolin-2-ium?
The InChIKey is HTBADVVTIKVASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N2/c1-21-24-11-9-10-12-25(24)28(33(5,6)7)19-27(21)31-30-22(17-18-35(31)8)13-16-29-26(30)15-14-23(34-29)20-32(2,3)4/h9-19H,20H2,1-8H3/q+1.
What are the key properties of 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-2-methyl-2,7-phenanthrolin-2-ium?
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-2-methyl-2,7-phenanthrolin-2-ium has a molecular weight of 461.67 g/mol, XLogP of 8.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-2-methyl-2,7-phenanthrolin-2-ium is sourced from PubChem (CID 156667184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).