8'-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];bis(8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine);2,7,9,9-tetramethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]indeno[2,1-b]pyridine

C125H145N12+3 — CID 158745457

IUPAC8'-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];bis(8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine);2,7,9,9-tetramethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]indeno[2,1-b]pyridine
SMILESCc1ccc2c(n1)C(C)(C)c1c-2ccc(C)c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)cc[n+]1C.Cc1ccc2c(n1)C(C)(C)c1c-2ccc(C)c1-c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1C.Cc1ccc2c(n1)C(C)(C)c1c-2ccc(C)c1-c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1C.Cc1ccc2c(n1)C1(CCCC1)c1c-2ccc(C)c1N1C=CN(C)[C@@H]1C
InChIInChI=1S/C38H42N3.2C32H38N3.C23H27N3/c1-23(2)31-21-28(27-13-11-10-12-14-27)22-32(24(3)4)35(31)41-20-19-40(9)37(41)33-25(5)15-17-29-30-18-16-26(6)39-36(30)38(7,8)34(29)33;2*1-19(2)23-11-10-12-24(20(3)4)29(23)35-18-17-34(9)31(35)27-21(5)13-15-25-26-16-14-22(6)33-30(26)32(7,8)28(25)27;1-15-7-9-18-19-10-8-16(2)24-22(19)23(11-5-6-12-23)20(18)21(15)26-14-13-25(4)17(26)3/h10-24H,1-9H3;2*10-20H,1-9H3;7-10,13-14,17H,5-6,11-12H2,1-4H3/q3*+1;/t;;;17-/m...0/s1
InChIKeyNBGCAVSKLDDJAG-NJYUFCOESA-N
MW1815.62 g/mol
LogP29.38
Rot. Bonds14

About 8'-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];bis(8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine);2,7,9,9-tetramethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]indeno[2,1-b]pyridine

8'-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];bis(8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine);2,7,9,9-tetramethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]indeno[2,1-b]pyridine (PubChem CID 158745457) has the molecular formula C125H145N12+3 and a molecular weight of 1815.62 g/mol. Its IUPAC name is 8'-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];bis(8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine);2,7,9,9-tetramethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]indeno[2,1-b]pyridine.

Molecular Properties

Compound Name8'-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];bis(8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine);2,7,9,9-tetramethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]indeno[2,1-b]pyridine
PubChem CID158745457
Molecular FormulaC125H145N12+3
Molecular Weight1815.62 g/mol
Exact Mass1814.17
IUPAC Name8'-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];bis(8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine);2,7,9,9-tetramethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]indeno[2,1-b]pyridine
SMILESCc1ccc2c(n1)C(C)(C)c1c-2ccc(C)c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)cc[n+]1C.Cc1ccc2c(n1)C(C)(C)c1c-2ccc(C)c1-c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1C.Cc1ccc2c(n1)C(C)(C)c1c-2ccc(C)c1-c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1C.Cc1ccc2c(n1)C1(CCCC1)c1c-2ccc(C)c1N1C=CN(C)[C@@H]1C
InChIInChI=1S/C38H42N3.2C32H38N3.C23H27N3/c1-23(2)31-21-28(27-13-11-10-12-14-27)22-32(24(3)4)35(31)41-20-19-40(9)37(41)33-25(5)15-17-29-30-18-16-26(6)39-36(30)38(7,8)34(29)33;2*1-19(2)23-11-10-12-24(20(3)4)29(23)35-18-17-34(9)31(35)27-21(5)13-15-25-26-16-14-22(6)33-30(26)32(7,8)28(25)27;1-15-7-9-18-19-10-8-16(2)24-22(19)23(11-5-6-12-23)20(18)21(15)26-14-13-25(4)17(26)3/h10-24H,1-9H3;2*10-20H,1-9H3;7-10,13-14,17H,5-6,11-12H2,1-4H3/q3*+1;/t;;;17-/m...0/s1
InChIKeyNBGCAVSKLDDJAG-NJYUFCOESA-N
XLogP29.38
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms137
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001815.62
LogP ≤ 529.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8'-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];bis(8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine);2,7,9,9-tetramethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]indeno[2,1-b]pyridine with MolForge

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Related Compounds

7'-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2',6'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];7-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,6,9,9-tetramethylindeno[2,1-b]pyridine;6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,7,9-trimethyl-9-(trideuteriomethyl)indeno[2,1-b]pyridine;2,7,9,9-tetramethyl-8-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)indeno[2,1-b]pyridine
CID 159997927
2,4,7-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 140708311
(2S)-1-(3,4b,8a-trimethyl-5,6,7,8-tetrahydrobenzo[h]triphenylen-4-yl)-2,3-dimethyl-2H-imidazole
CID 140940635
6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7,9,9-trimethylindeno[2,1-b]pyridine
CID 123277893
2',7'-dimethyl-8'-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]
CID 157269895
8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole
CID 160875014
2-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium
CID 152918813
2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)indeno[2,1-b]pyridine;2',7'-dimethyl-8'-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];6-(1,6-dimethylpyridin-1-ium-2-yl)-2,7,9,9-tetramethylindeno[2,1-b]pyridine;2,7,9,9-tetramethyl-6-(1-methylpyridin-1-ium-2-yl)indeno[2,1-b]pyridine
CID 157269894
1-methyl-2-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-3-phenylimidazol-1-ium
CID 123147889
8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene
CID 159719171
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 58240311
8-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[(2S)-3-[2,6-di(propan-2-yl)phenyl]-2-methyl-2H-imidazol-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 165060179

Frequently Asked Questions

What is the IUPAC name of 8'-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];bis(8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine);2,7,9,9-tetramethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]indeno[2,1-b]pyridine?
The IUPAC name of 8'-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];bis(8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine);2,7,9,9-tetramethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]indeno[2,1-b]pyridine (CID 158745457) is 8'-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];bis(8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine);2,7,9,9-tetramethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]indeno[2,1-b]pyridine.
What is the SMILES notation for 8'-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];bis(8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine);2,7,9,9-tetramethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]indeno[2,1-b]pyridine?
The canonical SMILES for 8'-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];bis(8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine);2,7,9,9-tetramethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]indeno[2,1-b]pyridine is Cc1ccc2c(n1)C(C)(C)c1c-2ccc(C)c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)cc[n+]1C.Cc1ccc2c(n1)C(C)(C)c1c-2ccc(C)c1-c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1C.Cc1ccc2c(n1)C(C)(C)c1c-2ccc(C)c1-c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1C.Cc1ccc2c(n1)C1(CCCC1)c1c-2ccc(C)c1N1C=CN(C)[C@@H]1C.
What is the InChIKey of 8'-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];bis(8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine);2,7,9,9-tetramethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]indeno[2,1-b]pyridine?
The InChIKey is NBGCAVSKLDDJAG-NJYUFCOESA-N. The full InChI is InChI=1S/C38H42N3.2C32H38N3.C23H27N3/c1-23(2)31-21-28(27-13-11-10-12-14-27)22-32(24(3)4)35(31)41-20-19-40(9)37(41)33-25(5)15-17-29-30-18-16-26(6)39-36(30)38(7,8)34(29)33;2*1-19(2)23-11-10-12-24(20(3)4)29(23)35-18-17-34(9)31(35)27-21(5)13-15-25-26-16-14-22(6)33-30(26)32(7,8)28(25)27;1-15-7-9-18-19-10-8-16(2)24-22(19)23(11-5-6-12-23)20(18)21(15)26-14-13-25(4)17(26)3/h10-24H,1-9H3;2*10-20H,1-9H3;7-10,13-14,17H,5-6,11-12H2,1-4H3/q3*+1;/t;;;17-/m...0/s1.
What are the key properties of 8'-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];bis(8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine);2,7,9,9-tetramethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]indeno[2,1-b]pyridine?
8'-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];bis(8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine);2,7,9,9-tetramethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]indeno[2,1-b]pyridine has a molecular weight of 1815.62 g/mol, XLogP of 29.38, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];bis(8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine);2,7,9,9-tetramethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]indeno[2,1-b]pyridine is sourced from PubChem (CID 158745457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).