carbon dioxide;6-(4-ethylphenyl)-4-(2-ethynylphenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridine;6-(4-ethylphenyl)-5-isocyano-3-methyl-4-(2-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine

C60H46N8O2 — CID 159237164

IUPACcarbon dioxide;6-(4-ethylphenyl)-4-(2-ethynylphenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridine;6-(4-ethylphenyl)-5-isocyano-3-methyl-4-(2-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine
SMILESO=C=O.[C-]#[N+]c1c(-c2ccc(CC)cc2)nc2c(c(C)nn2-c2ccccc2)c1-c1ccccc1C.[C-]#[N+]c1c(-c2ccc(CC)cc2)nc2c(c(C)nn2-c2ccccc2)c1-c1ccccc1C#C
InChIInChI=1S/C30H22N4.C29H24N4.CO2/c1-5-21-16-18-23(19-17-21)28-29(31-4)27(25-15-11-10-12-22(25)6-2)26-20(3)33-34(30(26)32-28)24-13-8-7-9-14-24;1-5-21-15-17-22(18-16-21)27-28(30-4)26(24-14-10-9-11-19(24)2)25-20(3)32-33(29(25)31-27)23-12-7-6-8-13-23;2-1-3/h2,7-19H,5H2,1,3H3;6-18H,5H2,1-3H3;
InChIKeyKTPVVSCGZCBAOP-UHFFFAOYSA-N
MW911.08 g/mol
LogP14.06
Rot. Bonds8

About carbon dioxide;6-(4-ethylphenyl)-4-(2-ethynylphenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridine;6-(4-ethylphenyl)-5-isocyano-3-methyl-4-(2-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine

carbon dioxide;6-(4-ethylphenyl)-4-(2-ethynylphenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridine;6-(4-ethylphenyl)-5-isocyano-3-methyl-4-(2-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine (PubChem CID 159237164) has the molecular formula C60H46N8O2 and a molecular weight of 911.08 g/mol. Its IUPAC name is carbon dioxide;6-(4-ethylphenyl)-4-(2-ethynylphenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridine;6-(4-ethylphenyl)-5-isocyano-3-methyl-4-(2-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Namecarbon dioxide;6-(4-ethylphenyl)-4-(2-ethynylphenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridine;6-(4-ethylphenyl)-5-isocyano-3-methyl-4-(2-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine
PubChem CID159237164
Molecular FormulaC60H46N8O2
Molecular Weight911.08 g/mol
Exact Mass910.37
IUPAC Namecarbon dioxide;6-(4-ethylphenyl)-4-(2-ethynylphenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridine;6-(4-ethylphenyl)-5-isocyano-3-methyl-4-(2-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine
SMILESO=C=O.[C-]#[N+]c1c(-c2ccc(CC)cc2)nc2c(c(C)nn2-c2ccccc2)c1-c1ccccc1C.[C-]#[N+]c1c(-c2ccc(CC)cc2)nc2c(c(C)nn2-c2ccccc2)c1-c1ccccc1C#C
InChIInChI=1S/C30H22N4.C29H24N4.CO2/c1-5-21-16-18-23(19-17-21)28-29(31-4)27(25-15-11-10-12-22(25)6-2)26-20(3)33-34(30(26)32-28)24-13-8-7-9-14-24;1-5-21-15-17-22(18-16-21)27-28(30-4)26(24-14-10-9-11-19(24)2)25-20(3)32-33(29(25)31-27)23-12-7-6-8-13-23;2-1-3/h2,7-19H,5H2,1,3H3;6-18H,5H2,1-3H3;
InChIKeyKTPVVSCGZCBAOP-UHFFFAOYSA-N
XLogP14.06
TPSA104.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.08
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze carbon dioxide;6-(4-ethylphenyl)-4-(2-ethynylphenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridine;6-(4-ethylphenyl)-5-isocyano-3-methyl-4-(2-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine with MolForge

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Related Compounds

2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol
CID 156672546
2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(3-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol
CID 156672530
2-[5-isocyano-6-(4-isocyanophenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol
CID 156672541
2-[6-(4-chlorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-fluorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-iodophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[5-isocyano-3-methyl-6-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol
CID 160929637
1-ethyl-4-(2-ethynylphenyl)benzene
CID 142217203
19-(4-methoxyphenyl)-14-methyl-16-phenyl-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),14,18-tetraene
CID 53472994
4-(2-hydroxyphenyl)-6-(3-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile
CID 162655433
3,9,10-trimethyl-5-phenyl-4,5,7-triazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-1,3,6,8,10,12(19),13,15,17-nonaene
CID 102196244
6,10-dimethyl-4,12-diphenyl-8-pyridin-2-yl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene
CID 11165952
4-(2,3-dimethylphenyl)-3-methyl-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline
CID 139233396
3-methyl-4-(4-nitrophenyl)-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline
CID 139233397
2-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl]benzo[f]chromen-3-one
CID 150606189

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;6-(4-ethylphenyl)-4-(2-ethynylphenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridine;6-(4-ethylphenyl)-5-isocyano-3-methyl-4-(2-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine?
The IUPAC name of carbon dioxide;6-(4-ethylphenyl)-4-(2-ethynylphenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridine;6-(4-ethylphenyl)-5-isocyano-3-methyl-4-(2-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine (CID 159237164) is carbon dioxide;6-(4-ethylphenyl)-4-(2-ethynylphenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridine;6-(4-ethylphenyl)-5-isocyano-3-methyl-4-(2-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine.
What is the SMILES notation for carbon dioxide;6-(4-ethylphenyl)-4-(2-ethynylphenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridine;6-(4-ethylphenyl)-5-isocyano-3-methyl-4-(2-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine?
The canonical SMILES for carbon dioxide;6-(4-ethylphenyl)-4-(2-ethynylphenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridine;6-(4-ethylphenyl)-5-isocyano-3-methyl-4-(2-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine is O=C=O.[C-]#[N+]c1c(-c2ccc(CC)cc2)nc2c(c(C)nn2-c2ccccc2)c1-c1ccccc1C.[C-]#[N+]c1c(-c2ccc(CC)cc2)nc2c(c(C)nn2-c2ccccc2)c1-c1ccccc1C#C.
What is the InChIKey of carbon dioxide;6-(4-ethylphenyl)-4-(2-ethynylphenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridine;6-(4-ethylphenyl)-5-isocyano-3-methyl-4-(2-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine?
The InChIKey is KTPVVSCGZCBAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4.C29H24N4.CO2/c1-5-21-16-18-23(19-17-21)28-29(31-4)27(25-15-11-10-12-22(25)6-2)26-20(3)33-34(30(26)32-28)24-13-8-7-9-14-24;1-5-21-15-17-22(18-16-21)27-28(30-4)26(24-14-10-9-11-19(24)2)25-20(3)32-33(29(25)31-27)23-12-7-6-8-13-23;2-1-3/h2,7-19H,5H2,1,3H3;6-18H,5H2,1-3H3;.
What are the key properties of carbon dioxide;6-(4-ethylphenyl)-4-(2-ethynylphenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridine;6-(4-ethylphenyl)-5-isocyano-3-methyl-4-(2-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine?
carbon dioxide;6-(4-ethylphenyl)-4-(2-ethynylphenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridine;6-(4-ethylphenyl)-5-isocyano-3-methyl-4-(2-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine has a molecular weight of 911.08 g/mol, XLogP of 14.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;6-(4-ethylphenyl)-4-(2-ethynylphenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridine;6-(4-ethylphenyl)-5-isocyano-3-methyl-4-(2-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine is sourced from PubChem (CID 159237164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).