carbon dioxide;2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-5-propylpyridine;4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane

C71H92BNO4 — CID 158168055

IUPACcarbon dioxide;2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-5-propylpyridine;4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane
SMILESCCC(CC)(c1ccc(C#CC2(C)CCCCC2)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.CCCc1ccc(-c2ccc(C(CC)(CC)c3ccc(C#CC4(C)CCCCC4)c(C)c3)cc2C)nc1.O=C=O
InChIInChI=1S/C36H45N.C34H47BO2.CO2/c1-7-13-29-14-19-34(37-26-29)33-18-17-32(25-28(33)5)36(8-2,9-3)31-16-15-30(27(4)24-31)20-23-35(6)21-11-10-12-22-35;1-10-34(11-2,28-16-15-27(25(3)23-28)19-22-33(9)20-13-12-14-21-33)29-17-18-30(26(4)24-29)35-36-31(5,6)32(7,8)37-35;2-1-3/h14-19,24-26H,7-13,21-22H2,1-6H3;15-18,23-24H,10-14,20-21H2,1-9H3;
InChIKeyFXCBDFOZDCAXOI-UHFFFAOYSA-N
MW1034.33 g/mol
LogP17.19
Rot. Bonds12

About carbon dioxide;2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-5-propylpyridine;4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane

carbon dioxide;2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-5-propylpyridine;4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane (PubChem CID 158168055) has the molecular formula C71H92BNO4 and a molecular weight of 1034.33 g/mol. Its IUPAC name is carbon dioxide;2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-5-propylpyridine;4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Namecarbon dioxide;2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-5-propylpyridine;4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane
PubChem CID158168055
Molecular FormulaC71H92BNO4
Molecular Weight1034.33 g/mol
Exact Mass1033.71
IUPAC Namecarbon dioxide;2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-5-propylpyridine;4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane
SMILESCCC(CC)(c1ccc(C#CC2(C)CCCCC2)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.CCCc1ccc(-c2ccc(C(CC)(CC)c3ccc(C#CC4(C)CCCCC4)c(C)c3)cc2C)nc1.O=C=O
InChIInChI=1S/C36H45N.C34H47BO2.CO2/c1-7-13-29-14-19-34(37-26-29)33-18-17-32(25-28(33)5)36(8-2,9-3)31-16-15-30(27(4)24-31)20-23-35(6)21-11-10-12-22-35;1-10-34(11-2,28-16-15-27(25(3)23-28)19-22-33(9)20-13-12-14-21-33)29-17-18-30(26(4)24-29)35-36-31(5,6)32(7,8)37-35;2-1-3/h14-19,24-26H,7-13,21-22H2,1-6H3;15-18,23-24H,10-14,20-21H2,1-9H3;
InChIKeyFXCBDFOZDCAXOI-UHFFFAOYSA-N
XLogP17.19
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.33
LogP ≤ 517.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-5-propylpyridine;4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of carbon dioxide;2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-5-propylpyridine;4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane (CID 158168055) is carbon dioxide;2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-5-propylpyridine;4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for carbon dioxide;2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-5-propylpyridine;4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for carbon dioxide;2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-5-propylpyridine;4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane is CCC(CC)(c1ccc(C#CC2(C)CCCCC2)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.CCCc1ccc(-c2ccc(C(CC)(CC)c3ccc(C#CC4(C)CCCCC4)c(C)c3)cc2C)nc1.O=C=O.
What is the InChIKey of carbon dioxide;2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-5-propylpyridine;4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane?
The InChIKey is FXCBDFOZDCAXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N.C34H47BO2.CO2/c1-7-13-29-14-19-34(37-26-29)33-18-17-32(25-28(33)5)36(8-2,9-3)31-16-15-30(27(4)24-31)20-23-35(6)21-11-10-12-22-35;1-10-34(11-2,28-16-15-27(25(3)23-28)19-22-33(9)20-13-12-14-21-33)29-17-18-30(26(4)24-29)35-36-31(5,6)32(7,8)37-35;2-1-3/h14-19,24-26H,7-13,21-22H2,1-6H3;15-18,23-24H,10-14,20-21H2,1-9H3;.
What are the key properties of carbon dioxide;2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-5-propylpyridine;4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane?
carbon dioxide;2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-5-propylpyridine;4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 1034.33 g/mol, XLogP of 17.19, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-5-propylpyridine;4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[2-(1-methylcyclohexyl)ethynyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 158168055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).