11-tert-butyl-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium

C21H23N2+ — CID 162781937

IUPAC11-tert-butyl-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium
SMILESCc1c(C(C)(C)C)ccc2c3ccccc3n3cc[n+](C)c3c12
InChIInChI=1S/C21H23N2/c1-14-17(21(2,3)4)11-10-16-15-8-6-7-9-18(15)23-13-12-22(5)20(23)19(14)16/h6-13H,1-5H3/q+1
InChIKeyLNRQRYKPBHTNFP-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.68
Rot. Bonds

About 11-tert-butyl-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium

11-tert-butyl-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium (PubChem CID 162781937) has the molecular formula C21H23N2+ and a molecular weight of 303.43 g/mol. Its IUPAC name is 11-tert-butyl-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium.

Molecular Properties

Compound Name11-tert-butyl-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium
PubChem CID162781937
Molecular FormulaC21H23N2+
Molecular Weight303.43 g/mol
Exact Mass303.19
IUPAC Name11-tert-butyl-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium
SMILESCc1c(C(C)(C)C)ccc2c3ccccc3n3cc[n+](C)c3c12
InChIInChI=1S/C21H23N2/c1-14-17(21(2,3)4)11-10-16-15-8-6-7-9-18(15)23-13-12-22(5)20(23)19(14)16/h6-13H,1-5H3/q+1
InChIKeyLNRQRYKPBHTNFP-UHFFFAOYSA-N
XLogP4.68
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.68
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

2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole
CID 155769608
5,8-dimethyl-16-oxa-2-aza-5-azoniahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7,9,11,14,17,19,21,23-undecaene
CID 176752952
1-methyl-3-phenyl-2-(2,3,5-trimethylphenyl)imidazol-1-ium;1,9,11,12-tetramethylimidazo[1,2-f]phenanthridin-1-ium
CID 163683327
21,24-dimethyl-14-oxa-18-aza-21-azoniaheptacyclo[15.11.0.03,15.04,13.07,12.018,22.023,28]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene
CID 176752937
2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methyl-6-phenylcarbazole
CID 155769690
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[3,2-c]pyridin-2-ium
CID 171459238
6-tert-butyl-14,17-dimethyl-24-propan-2-yl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170232973
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-(2-fluorocarbazol-9-yl)-3-methylbenzo[f]isoquinolin-3-ium
CID 171459459
1-methyl-9-(2-methylphenyl)pyrido[2,3-b]indol-1-ium
CID 123854128
12,12-dimethyl-8-aza-11-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,11(20),13,15(19),16-nonaene
CID 123878056
1-butylimidazo[1,2-f]phenanthridin-1-ium
CID 11523244
9-(3-iodo-2-methylphenyl)-1-methylpyrido[2,3-b]indol-1-ium
CID 147033622

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium?
The IUPAC name of 11-tert-butyl-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium (CID 162781937) is 11-tert-butyl-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium.
What is the SMILES notation for 11-tert-butyl-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium?
The canonical SMILES for 11-tert-butyl-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium is Cc1c(C(C)(C)C)ccc2c3ccccc3n3cc[n+](C)c3c12.
What is the InChIKey of 11-tert-butyl-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium?
The InChIKey is LNRQRYKPBHTNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N2/c1-14-17(21(2,3)4)11-10-16-15-8-6-7-9-18(15)23-13-12-22(5)20(23)19(14)16/h6-13H,1-5H3/q+1.
What are the key properties of 11-tert-butyl-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium?
11-tert-butyl-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium has a molecular weight of 303.43 g/mol, XLogP of 4.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium is sourced from PubChem (CID 162781937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).