6-chloro-1-[(4-methylphenyl)methyl]indole;1-[(4-methylphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C50H64B3ClN2O6 — CID 158342138

IUPAC6-chloro-1-[(4-methylphenyl)methyl]indole;1-[(4-methylphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(Cn2ccc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)cc1.Cc1ccc(Cn2ccc3ccc(Cl)cc32)cc1
InChIInChI=1S/C22H26BNO2.C16H14ClN.C12H24B2O4/c1-16-6-8-17(9-7-16)15-24-13-12-18-10-11-19(14-20(18)24)23-25-21(2,3)22(4,5)26-23;1-12-2-4-13(5-3-12)11-18-9-8-14-6-7-15(17)10-16(14)18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h6-14H,15H2,1-5H3;2-10H,11H2,1H3;1-8H3
InChIKeyGRHFJPWZRQDZAN-UHFFFAOYSA-N
MW856.96 g/mol
LogP11.20
Rot. Bonds6

About 6-chloro-1-[(4-methylphenyl)methyl]indole;1-[(4-methylphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

6-chloro-1-[(4-methylphenyl)methyl]indole;1-[(4-methylphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158342138) has the molecular formula C50H64B3ClN2O6 and a molecular weight of 856.96 g/mol. Its IUPAC name is 6-chloro-1-[(4-methylphenyl)methyl]indole;1-[(4-methylphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name6-chloro-1-[(4-methylphenyl)methyl]indole;1-[(4-methylphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID158342138
Molecular FormulaC50H64B3ClN2O6
Molecular Weight856.96 g/mol
Exact Mass856.47
IUPAC Name6-chloro-1-[(4-methylphenyl)methyl]indole;1-[(4-methylphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(Cn2ccc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)cc1.Cc1ccc(Cn2ccc3ccc(Cl)cc32)cc1
InChIInChI=1S/C22H26BNO2.C16H14ClN.C12H24B2O4/c1-16-6-8-17(9-7-16)15-24-13-12-18-10-11-19(14-20(18)24)23-25-21(2,3)22(4,5)26-23;1-12-2-4-13(5-3-12)11-18-9-8-14-6-7-15(17)10-16(14)18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h6-14H,15H2,1-5H3;2-10H,11H2,1H3;1-8H3
InChIKeyGRHFJPWZRQDZAN-UHFFFAOYSA-N
XLogP11.20
TPSA65.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.96
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-chloro-1-[(4-methylphenyl)methyl]indole;1-[(4-methylphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

1-Methyl-3-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 138981274
9-[(E)-2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-9H-carbazole
CID 139082734
1-methyl-6-[(2R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]indole
CID 139148338
1-Prop-2-ynyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 168333985
1-Benzyl-6-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 56924973
3,9-Diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]carbazole
CID 90062511
Ethane;9-(1-phenylindol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 145133606
9-[3-[2-Chloro-5-(6-methyl-2-pyridinyl)-4-pyridinyl]-2-methylpropyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 148666124
1-Phenyl-3-[3-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole
CID 149366573
4-Chloro-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157050694
3-[4-(3-Chlorophenyl)phenyl]-9-phenylcarbazole;9-phenyl-3-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157171197
9-Benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 157247282

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(4-methylphenyl)methyl]indole;1-[(4-methylphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 6-chloro-1-[(4-methylphenyl)methyl]indole;1-[(4-methylphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158342138) is 6-chloro-1-[(4-methylphenyl)methyl]indole;1-[(4-methylphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 6-chloro-1-[(4-methylphenyl)methyl]indole;1-[(4-methylphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 6-chloro-1-[(4-methylphenyl)methyl]indole;1-[(4-methylphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(Cn2ccc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)cc1.Cc1ccc(Cn2ccc3ccc(Cl)cc32)cc1.
What is the InChIKey of 6-chloro-1-[(4-methylphenyl)methyl]indole;1-[(4-methylphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is GRHFJPWZRQDZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BNO2.C16H14ClN.C12H24B2O4/c1-16-6-8-17(9-7-16)15-24-13-12-18-10-11-19(14-20(18)24)23-25-21(2,3)22(4,5)26-23;1-12-2-4-13(5-3-12)11-18-9-8-14-6-7-15(17)10-16(14)18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h6-14H,15H2,1-5H3;2-10H,11H2,1H3;1-8H3.
What are the key properties of 6-chloro-1-[(4-methylphenyl)methyl]indole;1-[(4-methylphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
6-chloro-1-[(4-methylphenyl)methyl]indole;1-[(4-methylphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 856.96 g/mol, XLogP of 11.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(4-methylphenyl)methyl]indole;1-[(4-methylphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158342138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).