[3-[6-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-2-pyridinyl]phenyl]-bis(2,4,6-trimethylphenyl)borane

C69H73B2N — CID 140705324

IUPAC[3-[6-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-2-pyridinyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc(C34CC5CC(C3)CC(c3ccc(-c6cccc(-c7cccc(B(c8c(C)cc(C)cc8C)c8c(C)cc(C)cc8C)c7)n6)cc3)(C5)C4)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C69H73B2N/c1-42-27-46(5)64(47(6)28-42)70(65-48(7)29-43(2)30-49(65)8)60-25-23-59(24-26-60)69-39-54-35-55(40-69)38-68(37-54,41-69)58-21-19-56(20-22-58)62-17-14-18-63(72-62)57-15-13-16-61(36-57)71(66-50(9)31-44(3)32-51(66)10)67-52(11)33-45(4)34-53(67)12/h13-34,36,54-55H,35,37-41H2,1-12H3
InChIKeyYENUTODRAFWUJY-UHFFFAOYSA-N
MW937.97 g/mol
LogP12.94
Rot. Bonds10

About [3-[6-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-2-pyridinyl]phenyl]-bis(2,4,6-trimethylphenyl)borane

[3-[6-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-2-pyridinyl]phenyl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 140705324) has the molecular formula C69H73B2N and a molecular weight of 937.97 g/mol. Its IUPAC name is [3-[6-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-2-pyridinyl]phenyl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[3-[6-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-2-pyridinyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID140705324
Molecular FormulaC69H73B2N
Molecular Weight937.97 g/mol
Exact Mass937.59
IUPAC Name[3-[6-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-2-pyridinyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc(C34CC5CC(C3)CC(c3ccc(-c6cccc(-c7cccc(B(c8c(C)cc(C)cc8C)c8c(C)cc(C)cc8C)c7)n6)cc3)(C5)C4)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C69H73B2N/c1-42-27-46(5)64(47(6)28-42)70(65-48(7)29-43(2)30-49(65)8)60-25-23-59(24-26-60)69-39-54-35-55(40-69)38-68(37-54,41-69)58-21-19-56(20-22-58)62-17-14-18-63(72-62)57-15-13-16-61(36-57)71(66-50(9)31-44(3)32-51(66)10)67-52(11)33-45(4)34-53(67)12/h13-34,36,54-55H,35,37-41H2,1-12H3
InChIKeyYENUTODRAFWUJY-UHFFFAOYSA-N
XLogP12.94
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.97
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[4-[3-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]phenyl]phenyl]-1-adamantyl]phenyl]-diphenylphosphane;[3-[3-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 157290228
[4-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-1-adamantyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 140705247
[3-[3-[4-[3-[4-benzo[b][1]benzoborol-5-yl-3,5-di(propan-2-yl)phenyl]-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane;[3-[3-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 158131069
[3-[3-[4-[3-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 144731236
N-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-N-phenylnaphthalen-2-amine
CID 140705308
[6-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]-9-phenylcarbazol-3-yl]-bis(2,4,6-trimethylphenyl)borane
CID 140705244
N-[4-[3-[4-[8-bis(2,4,6-trimethylphenyl)boranyldibenzofuran-2-yl]phenyl]-1-adamantyl]phenyl]-N-phenylnaphthalen-1-amine;[8-[4-[3-(4-carbazol-9-ylphenyl)-1-adamantyl]phenyl]dibenzofuran-2-yl]-bis(2,4,6-trimethylphenyl)borane;[8-[4-(3-phenyl-1-adamantyl)phenyl]dibenzofuran-2-yl]-bis(2,4,6-trimethylphenyl)borane
CID 157299163
[8-[4-[3-[4-(5-oxobenzo[b]phosphindol-5-yl)phenyl]-1-adamantyl]phenyl]dibenzothiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane
CID 140705313
4-[3-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]phenyl]-2,6-diphenylpyridine
CID 164818783
2,6-bis[2-[3-(1-adamantyl)-5-methylphenyl]phenyl]pyridine
CID 175988132
[3-[4-[7-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 144731227
[4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 102031859

Frequently Asked Questions

What is the IUPAC name of [3-[6-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-2-pyridinyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [3-[6-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-2-pyridinyl]phenyl]-bis(2,4,6-trimethylphenyl)borane (CID 140705324) is [3-[6-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-2-pyridinyl]phenyl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [3-[6-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-2-pyridinyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [3-[6-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-2-pyridinyl]phenyl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2ccc(C34CC5CC(C3)CC(c3ccc(-c6cccc(-c7cccc(B(c8c(C)cc(C)cc8C)c8c(C)cc(C)cc8C)c7)n6)cc3)(C5)C4)cc2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [3-[6-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-2-pyridinyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is YENUTODRAFWUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H73B2N/c1-42-27-46(5)64(47(6)28-42)70(65-48(7)29-43(2)30-49(65)8)60-25-23-59(24-26-60)69-39-54-35-55(40-69)38-68(37-54,41-69)58-21-19-56(20-22-58)62-17-14-18-63(72-62)57-15-13-16-61(36-57)71(66-50(9)31-44(3)32-51(66)10)67-52(11)33-45(4)34-53(67)12/h13-34,36,54-55H,35,37-41H2,1-12H3.
What are the key properties of [3-[6-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-2-pyridinyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
[3-[6-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-2-pyridinyl]phenyl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 937.97 g/mol, XLogP of 12.94, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-2-pyridinyl]phenyl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 140705324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).