2-[6-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-pyridinyl]-1-methylindazol-1-ium;1-methyl-2-[4-methyl-2,6-di(propan-2-yl)-3-pyridinyl]indazol-2-ium;1-methyl-2-[4-methyl-6-(2-methyl-6-phenylphenyl)-3-pyridinyl]indazol-1-ium;1-methyl-2-(4-methyl-6-propan-2-yl-3-pyridinyl)indazol-1-ium

C90H100N12+4 — CID 157386433

IUPAC2-[6-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-pyridinyl]-1-methylindazol-1-ium;1-methyl-2-[4-methyl-2,6-di(propan-2-yl)-3-pyridinyl]indazol-2-ium;1-methyl-2-[4-methyl-6-(2-methyl-6-phenylphenyl)-3-pyridinyl]indazol-1-ium;1-methyl-2-(4-methyl-6-propan-2-yl-3-pyridinyl)indazol-1-ium
SMILESCc1cc(-c2c(C(C)C)cccc2C(C)C)ncc1-n1cc2ccccc2[n+]1C.Cc1cc(-c2c(C)cccc2-c2ccccc2)ncc1-n1cc2ccccc2[n+]1C.Cc1cc(C(C)C)nc(C(C)C)c1-[n+]1cc2ccccc2n1C.Cc1cc(C(C)C)ncc1-n1cc2ccccc2[n+]1C
InChIInChI=1S/C27H24N3.C26H30N3.C20H26N3.C17H20N3/c1-19-10-9-14-23(21-11-5-4-6-12-21)27(19)24-16-20(2)26(17-28-24)30-18-22-13-7-8-15-25(22)29(30)3;1-17(2)21-11-9-12-22(18(3)4)26(21)23-14-19(5)25(15-27-23)29-16-20-10-7-8-13-24(20)28(29)6;1-13(2)17-11-15(5)20(19(21-17)14(3)4)23-12-16-9-7-8-10-18(16)22(23)6;1-12(2)15-9-13(3)17(10-18-15)20-11-14-7-5-6-8-16(14)19(20)4/h4-18H,1-3H3;7-18H,1-6H3;7-14H,1-6H3;5-12H,1-4H3/q4*+1
InChIKeyYPYGKTXONDHUJC-UHFFFAOYSA-N
MW1349.87 g/mol
LogP19.56
Rot. Bonds12

About 2-[6-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-pyridinyl]-1-methylindazol-1-ium;1-methyl-2-[4-methyl-2,6-di(propan-2-yl)-3-pyridinyl]indazol-2-ium;1-methyl-2-[4-methyl-6-(2-methyl-6-phenylphenyl)-3-pyridinyl]indazol-1-ium;1-methyl-2-(4-methyl-6-propan-2-yl-3-pyridinyl)indazol-1-ium

2-[6-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-pyridinyl]-1-methylindazol-1-ium;1-methyl-2-[4-methyl-2,6-di(propan-2-yl)-3-pyridinyl]indazol-2-ium;1-methyl-2-[4-methyl-6-(2-methyl-6-phenylphenyl)-3-pyridinyl]indazol-1-ium;1-methyl-2-(4-methyl-6-propan-2-yl-3-pyridinyl)indazol-1-ium (PubChem CID 157386433) has the molecular formula C90H100N12+4 and a molecular weight of 1349.87 g/mol. Its IUPAC name is 2-[6-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-pyridinyl]-1-methylindazol-1-ium;1-methyl-2-[4-methyl-2,6-di(propan-2-yl)-3-pyridinyl]indazol-2-ium;1-methyl-2-[4-methyl-6-(2-methyl-6-phenylphenyl)-3-pyridinyl]indazol-1-ium;1-methyl-2-(4-methyl-6-propan-2-yl-3-pyridinyl)indazol-1-ium.

Molecular Properties

Compound Name2-[6-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-pyridinyl]-1-methylindazol-1-ium;1-methyl-2-[4-methyl-2,6-di(propan-2-yl)-3-pyridinyl]indazol-2-ium;1-methyl-2-[4-methyl-6-(2-methyl-6-phenylphenyl)-3-pyridinyl]indazol-1-ium;1-methyl-2-(4-methyl-6-propan-2-yl-3-pyridinyl)indazol-1-ium
PubChem CID157386433
Molecular FormulaC90H100N12+4
Molecular Weight1349.87 g/mol
Exact Mass1348.82
IUPAC Name2-[6-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-pyridinyl]-1-methylindazol-1-ium;1-methyl-2-[4-methyl-2,6-di(propan-2-yl)-3-pyridinyl]indazol-2-ium;1-methyl-2-[4-methyl-6-(2-methyl-6-phenylphenyl)-3-pyridinyl]indazol-1-ium;1-methyl-2-(4-methyl-6-propan-2-yl-3-pyridinyl)indazol-1-ium
SMILESCc1cc(-c2c(C(C)C)cccc2C(C)C)ncc1-n1cc2ccccc2[n+]1C.Cc1cc(-c2c(C)cccc2-c2ccccc2)ncc1-n1cc2ccccc2[n+]1C.Cc1cc(C(C)C)nc(C(C)C)c1-[n+]1cc2ccccc2n1C.Cc1cc(C(C)C)ncc1-n1cc2ccccc2[n+]1C
InChIInChI=1S/C27H24N3.C26H30N3.C20H26N3.C17H20N3/c1-19-10-9-14-23(21-11-5-4-6-12-21)27(19)24-16-20(2)26(17-28-24)30-18-22-13-7-8-15-25(22)29(30)3;1-17(2)21-11-9-12-22(18(3)4)26(21)23-14-19(5)25(15-27-23)29-16-20-10-7-8-13-24(20)28(29)6;1-13(2)17-11-15(5)20(19(21-17)14(3)4)23-12-16-9-7-8-10-18(16)22(23)6;1-12(2)15-9-13(3)17(10-18-15)20-11-14-7-5-6-8-16(14)19(20)4/h4-18H,1-3H3;7-18H,1-6H3;7-14H,1-6H3;5-12H,1-4H3/q4*+1
InChIKeyYPYGKTXONDHUJC-UHFFFAOYSA-N
XLogP19.56
TPSA86.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001349.87
LogP ≤ 519.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[6-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-pyridinyl]-1-methylindazol-1-ium;1-methyl-2-[4-methyl-2,6-di(propan-2-yl)-3-pyridinyl]indazol-2-ium;1-methyl-2-[4-methyl-6-(2-methyl-6-phenylphenyl)-3-pyridinyl]indazol-1-ium;1-methyl-2-(4-methyl-6-propan-2-yl-3-pyridinyl)indazol-1-ium with MolForge

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Launch Full Analysis

Related Compounds

9-[[1-[[4-[4-[[4-(Carbazol-9-ylmethyl)triazol-1-yl]methyl]phenyl]phenyl]methyl]triazol-4-yl]methyl]carbazole
CID 155544405
9-[[1-[[4-[[4-(Carbazol-9-ylmethyl)triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methyl]carbazole
CID 155551077
3-[1-[4-(2,6-Dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]-9-octylcarbazole
CID 162659787
1-[(1-Benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-phenylmethyl]indole
CID 44511354
1-[(1-Benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole
CID 44583480
1,2-Bis(4-{[6-fluoro-3,4-dihydro-1h-carbazole-9(2h)-yl]methyl}-1h-1,2,3-triazol-1-yl)ethane
CID 134693602
1,2-Bis(4-{[6-fluoro-3,4-dihydro-1h-carbazole-9(2h)-yl]methyl}-1h-1,2,3-triazol-1-yl)propane
CID 134693606
1,2-Bis(4-{[6-fluoro-3,4-dihydro-1h-carbazole-9(2h)-yl]methyl}-1h-1,2,3-triazol-1-yl)butane
CID 134693610
1,2-Bis(4-{[6-fluoro-3,4-dihydro-1h-carbazole-9(2h)-yl]methyl}-1h-1,2,3-triazol-1-yl)pentane
CID 134693614
1,2-Bis(4-{[6-fluoro-3,4-dihydro-1h-carbazole-9(2h)-yl]methyl}-1h-1,2,3-triazol-1-yl)hexane
CID 134693617
4-[2,6-Di(propan-2-yl)phenyl]-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline;4-[2,6-di(propan-2-yl)phenyl]-1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline;platinum(2+)
CID 139165520
Bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));bis(iridium);bis(1-phenylisoquinoline);bis(2-phenylpyrazine)
CID 59010556

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-pyridinyl]-1-methylindazol-1-ium;1-methyl-2-[4-methyl-2,6-di(propan-2-yl)-3-pyridinyl]indazol-2-ium;1-methyl-2-[4-methyl-6-(2-methyl-6-phenylphenyl)-3-pyridinyl]indazol-1-ium;1-methyl-2-(4-methyl-6-propan-2-yl-3-pyridinyl)indazol-1-ium?
The IUPAC name of 2-[6-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-pyridinyl]-1-methylindazol-1-ium;1-methyl-2-[4-methyl-2,6-di(propan-2-yl)-3-pyridinyl]indazol-2-ium;1-methyl-2-[4-methyl-6-(2-methyl-6-phenylphenyl)-3-pyridinyl]indazol-1-ium;1-methyl-2-(4-methyl-6-propan-2-yl-3-pyridinyl)indazol-1-ium (CID 157386433) is 2-[6-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-pyridinyl]-1-methylindazol-1-ium;1-methyl-2-[4-methyl-2,6-di(propan-2-yl)-3-pyridinyl]indazol-2-ium;1-methyl-2-[4-methyl-6-(2-methyl-6-phenylphenyl)-3-pyridinyl]indazol-1-ium;1-methyl-2-(4-methyl-6-propan-2-yl-3-pyridinyl)indazol-1-ium.
What is the SMILES notation for 2-[6-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-pyridinyl]-1-methylindazol-1-ium;1-methyl-2-[4-methyl-2,6-di(propan-2-yl)-3-pyridinyl]indazol-2-ium;1-methyl-2-[4-methyl-6-(2-methyl-6-phenylphenyl)-3-pyridinyl]indazol-1-ium;1-methyl-2-(4-methyl-6-propan-2-yl-3-pyridinyl)indazol-1-ium?
The canonical SMILES for 2-[6-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-pyridinyl]-1-methylindazol-1-ium;1-methyl-2-[4-methyl-2,6-di(propan-2-yl)-3-pyridinyl]indazol-2-ium;1-methyl-2-[4-methyl-6-(2-methyl-6-phenylphenyl)-3-pyridinyl]indazol-1-ium;1-methyl-2-(4-methyl-6-propan-2-yl-3-pyridinyl)indazol-1-ium is Cc1cc(-c2c(C(C)C)cccc2C(C)C)ncc1-n1cc2ccccc2[n+]1C.Cc1cc(-c2c(C)cccc2-c2ccccc2)ncc1-n1cc2ccccc2[n+]1C.Cc1cc(C(C)C)nc(C(C)C)c1-[n+]1cc2ccccc2n1C.Cc1cc(C(C)C)ncc1-n1cc2ccccc2[n+]1C.
What is the InChIKey of 2-[6-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-pyridinyl]-1-methylindazol-1-ium;1-methyl-2-[4-methyl-2,6-di(propan-2-yl)-3-pyridinyl]indazol-2-ium;1-methyl-2-[4-methyl-6-(2-methyl-6-phenylphenyl)-3-pyridinyl]indazol-1-ium;1-methyl-2-(4-methyl-6-propan-2-yl-3-pyridinyl)indazol-1-ium?
The InChIKey is YPYGKTXONDHUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N3.C26H30N3.C20H26N3.C17H20N3/c1-19-10-9-14-23(21-11-5-4-6-12-21)27(19)24-16-20(2)26(17-28-24)30-18-22-13-7-8-15-25(22)29(30)3;1-17(2)21-11-9-12-22(18(3)4)26(21)23-14-19(5)25(15-27-23)29-16-20-10-7-8-13-24(20)28(29)6;1-13(2)17-11-15(5)20(19(21-17)14(3)4)23-12-16-9-7-8-10-18(16)22(23)6;1-12(2)15-9-13(3)17(10-18-15)20-11-14-7-5-6-8-16(14)19(20)4/h4-18H,1-3H3;7-18H,1-6H3;7-14H,1-6H3;5-12H,1-4H3/q4*+1.
What are the key properties of 2-[6-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-pyridinyl]-1-methylindazol-1-ium;1-methyl-2-[4-methyl-2,6-di(propan-2-yl)-3-pyridinyl]indazol-2-ium;1-methyl-2-[4-methyl-6-(2-methyl-6-phenylphenyl)-3-pyridinyl]indazol-1-ium;1-methyl-2-(4-methyl-6-propan-2-yl-3-pyridinyl)indazol-1-ium?
2-[6-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-pyridinyl]-1-methylindazol-1-ium;1-methyl-2-[4-methyl-2,6-di(propan-2-yl)-3-pyridinyl]indazol-2-ium;1-methyl-2-[4-methyl-6-(2-methyl-6-phenylphenyl)-3-pyridinyl]indazol-1-ium;1-methyl-2-(4-methyl-6-propan-2-yl-3-pyridinyl)indazol-1-ium has a molecular weight of 1349.87 g/mol, XLogP of 19.56, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-pyridinyl]-1-methylindazol-1-ium;1-methyl-2-[4-methyl-2,6-di(propan-2-yl)-3-pyridinyl]indazol-2-ium;1-methyl-2-[4-methyl-6-(2-methyl-6-phenylphenyl)-3-pyridinyl]indazol-1-ium;1-methyl-2-(4-methyl-6-propan-2-yl-3-pyridinyl)indazol-1-ium is sourced from PubChem (CID 157386433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).