3-[2,6-bis(2-methylpropyl)phenyl]-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;(2R)-2,3-dimethyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazole;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-thiazole

C110H114N11OS+3 — CID 158102556

IUPAC3-[2,6-bis(2-methylpropyl)phenyl]-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;(2R)-2,3-dimethyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazole;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-thiazole
SMILESCc1cccc2c3ccccc3n3c(-c4c(CC(C)C)cccc4CC(C)C)c[n+](C)c3c12.Cc1cccc2c3ccccc3n3cc[n+](C)c3c12.Cc1ccccc1-c1n(-c2ccccc2)c2ccccc2[n+]1C.Cc1ccccc1N1C=CS[C@@H]1C.Cc1ccccc1N1c2ccccc2O[C@@H]1C.Cc1ccccc1N1c2cccnc2N(C)[C@@H]1C
InChIInChI=1S/C31H35N2.C21H19N2.C17H15N2.C15H17N3.C15H15NO.C11H13NS/c1-20(2)17-23-12-10-13-24(18-21(3)4)30(23)28-19-32(6)31-29-22(5)11-9-15-26(29)25-14-7-8-16-27(25)33(28)31;1-16-10-6-7-13-18(16)21-22(2)19-14-8-9-15-20(19)23(21)17-11-4-3-5-12-17;1-12-6-5-8-14-13-7-3-4-9-15(13)19-11-10-18(2)17(19)16(12)14;1-11-7-4-5-8-13(11)18-12(2)17(3)15-14(18)9-6-10-16-15;1-11-7-3-4-8-13(11)16-12(2)17-15-10-6-5-9-14(15)16;1-9-5-3-4-6-11(9)12-7-8-13-10(12)2/h7-16,19-21H,17-18H2,1-6H3;3-15H,1-2H3;3-11H,1-2H3;4-10,12H,1-3H3;3-10,12H,1-2H3;3-8,10H,1-2H3/q3*+1;;;/t;;;2*12-;10-/m...011/s1
InChIKeyXZDVYOMCTJPQBS-NMFHBTFFSA-N
MW1638.26 g/mol
LogP25.81
Rot. Bonds10

About 3-[2,6-bis(2-methylpropyl)phenyl]-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;(2R)-2,3-dimethyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazole;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-thiazole

3-[2,6-bis(2-methylpropyl)phenyl]-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;(2R)-2,3-dimethyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazole;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-thiazole (PubChem CID 158102556) has the molecular formula C110H114N11OS+3 and a molecular weight of 1638.26 g/mol. Its IUPAC name is 3-[2,6-bis(2-methylpropyl)phenyl]-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;(2R)-2,3-dimethyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazole;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-thiazole.

Molecular Properties

Compound Name3-[2,6-bis(2-methylpropyl)phenyl]-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;(2R)-2,3-dimethyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazole;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-thiazole
PubChem CID158102556
Molecular FormulaC110H114N11OS+3
Molecular Weight1638.26 g/mol
Exact Mass1636.89
IUPAC Name3-[2,6-bis(2-methylpropyl)phenyl]-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;(2R)-2,3-dimethyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazole;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-thiazole
SMILESCc1cccc2c3ccccc3n3c(-c4c(CC(C)C)cccc4CC(C)C)c[n+](C)c3c12.Cc1cccc2c3ccccc3n3cc[n+](C)c3c12.Cc1ccccc1-c1n(-c2ccccc2)c2ccccc2[n+]1C.Cc1ccccc1N1C=CS[C@@H]1C.Cc1ccccc1N1c2ccccc2O[C@@H]1C.Cc1ccccc1N1c2cccnc2N(C)[C@@H]1C
InChIInChI=1S/C31H35N2.C21H19N2.C17H15N2.C15H17N3.C15H15NO.C11H13NS/c1-20(2)17-23-12-10-13-24(18-21(3)4)30(23)28-19-32(6)31-29-22(5)11-9-15-26(29)25-14-7-8-16-27(25)33(28)31;1-16-10-6-7-13-18(16)21-22(2)19-14-8-9-15-20(19)23(21)17-11-4-3-5-12-17;1-12-6-5-8-14-13-7-3-4-9-15(13)19-11-10-18(2)17(19)16(12)14;1-11-7-4-5-8-13(11)18-12(2)17(3)15-14(18)9-6-10-16-15;1-11-7-3-4-8-13(11)16-12(2)17-15-10-6-5-9-14(15)16;1-9-5-3-4-6-11(9)12-7-8-13-10(12)2/h7-16,19-21H,17-18H2,1-6H3;3-15H,1-2H3;3-11H,1-2H3;4-10,12H,1-3H3;3-10,12H,1-2H3;3-8,10H,1-2H3/q3*+1;;;/t;;;2*12-;10-/m...011/s1
InChIKeyXZDVYOMCTJPQBS-NMFHBTFFSA-N
XLogP25.81
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001638.26
LogP ≤ 525.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[2,6-bis(2-methylpropyl)phenyl]-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;(2R)-2,3-dimethyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazole;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-thiazole with MolForge

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Related Compounds

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CID 153492585

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(2-methylpropyl)phenyl]-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;(2R)-2,3-dimethyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazole;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-thiazole?
The IUPAC name of 3-[2,6-bis(2-methylpropyl)phenyl]-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;(2R)-2,3-dimethyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazole;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-thiazole (CID 158102556) is 3-[2,6-bis(2-methylpropyl)phenyl]-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;(2R)-2,3-dimethyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazole;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-thiazole.
What is the SMILES notation for 3-[2,6-bis(2-methylpropyl)phenyl]-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;(2R)-2,3-dimethyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazole;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-thiazole?
The canonical SMILES for 3-[2,6-bis(2-methylpropyl)phenyl]-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;(2R)-2,3-dimethyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazole;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-thiazole is Cc1cccc2c3ccccc3n3c(-c4c(CC(C)C)cccc4CC(C)C)c[n+](C)c3c12.Cc1cccc2c3ccccc3n3cc[n+](C)c3c12.Cc1ccccc1-c1n(-c2ccccc2)c2ccccc2[n+]1C.Cc1ccccc1N1C=CS[C@@H]1C.Cc1ccccc1N1c2ccccc2O[C@@H]1C.Cc1ccccc1N1c2cccnc2N(C)[C@@H]1C.
What is the InChIKey of 3-[2,6-bis(2-methylpropyl)phenyl]-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;(2R)-2,3-dimethyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazole;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-thiazole?
The InChIKey is XZDVYOMCTJPQBS-NMFHBTFFSA-N. The full InChI is InChI=1S/C31H35N2.C21H19N2.C17H15N2.C15H17N3.C15H15NO.C11H13NS/c1-20(2)17-23-12-10-13-24(18-21(3)4)30(23)28-19-32(6)31-29-22(5)11-9-15-26(29)25-14-7-8-16-27(25)33(28)31;1-16-10-6-7-13-18(16)21-22(2)19-14-8-9-15-20(19)23(21)17-11-4-3-5-12-17;1-12-6-5-8-14-13-7-3-4-9-15(13)19-11-10-18(2)17(19)16(12)14;1-11-7-4-5-8-13(11)18-12(2)17(3)15-14(18)9-6-10-16-15;1-11-7-3-4-8-13(11)16-12(2)17-15-10-6-5-9-14(15)16;1-9-5-3-4-6-11(9)12-7-8-13-10(12)2/h7-16,19-21H,17-18H2,1-6H3;3-15H,1-2H3;3-11H,1-2H3;4-10,12H,1-3H3;3-10,12H,1-2H3;3-8,10H,1-2H3/q3*+1;;;/t;;;2*12-;10-/m...011/s1.
What are the key properties of 3-[2,6-bis(2-methylpropyl)phenyl]-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;(2R)-2,3-dimethyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazole;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-thiazole?
3-[2,6-bis(2-methylpropyl)phenyl]-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;(2R)-2,3-dimethyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazole;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-thiazole has a molecular weight of 1638.26 g/mol, XLogP of 25.81, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(2-methylpropyl)phenyl]-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;(2R)-2,3-dimethyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazole;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;(2R)-2-methyl-3-(2-methylphenyl)-2H-1,3-thiazole is sourced from PubChem (CID 158102556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).