[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

C140H146B4 — CID 158131069

IUPAC[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
SMILESCc1cc(C)c(B(c2ccc(C34CC5CC(C3)CC(c3ccc(-c6cccc(-c7cccc(B(c8c(C)cc(C)cc8C)c8c(C)cc(C)cc8C)c7)c6)cc3)(C5)C4)cc2)c2c(C)cc(C)cc2C)c(C)c1.Cc1cc(C)c(B(c2cccc(-c3cccc(-c4ccc(C56CC7CC(C5)CC(c5cc(C(C)C)c(B8c9ccccc9-c9ccccc98)c(C(C)C)c5)(C7)C6)cc4)c3)c2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C70H72B2.C70H74B2/c1-43(2)62-36-58(37-63(44(3)4)68(62)72-64-23-13-11-21-60(64)61-22-12-14-24-65(61)72)70-40-51-33-52(41-70)39-69(38-51,42-70)57-27-25-53(26-28-57)54-17-15-18-55(34-54)56-19-16-20-59(35-56)71(66-47(7)29-45(5)30-48(66)8)67-49(9)31-46(6)32-50(67)10;1-43-27-47(5)65(48(6)28-43)71(66-49(7)29-44(2)30-50(66)8)63-25-23-62(24-26-63)70-40-55-35-56(41-70)39-69(38-55,42-70)61-21-19-57(20-22-61)58-15-13-16-59(36-58)60-17-14-18-64(37-60)72(67-51(9)31-45(3)32-52(67)10)68-53(11)33-46(4)34-54(68)12/h11-32,34-37,43-44,51-52H,33,38-42H2,1-10H3;13-34,36-37,55-56H,35,38-42H2,1-12H3
InChIKeyFSTXGOUVRUFTSE-UHFFFAOYSA-N
MW1871.96 g/mol
LogP27.46
Rot. Bonds20

About [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

[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 (PubChem CID 158131069) has the molecular formula C140H146B4 and a molecular weight of 1871.96 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID158131069
Molecular FormulaC140H146B4
Molecular Weight1871.96 g/mol
Exact Mass1871.18
IUPAC Name[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
SMILESCc1cc(C)c(B(c2ccc(C34CC5CC(C3)CC(c3ccc(-c6cccc(-c7cccc(B(c8c(C)cc(C)cc8C)c8c(C)cc(C)cc8C)c7)c6)cc3)(C5)C4)cc2)c2c(C)cc(C)cc2C)c(C)c1.Cc1cc(C)c(B(c2cccc(-c3cccc(-c4ccc(C56CC7CC(C5)CC(c5cc(C(C)C)c(B8c9ccccc9-c9ccccc98)c(C(C)C)c5)(C7)C6)cc4)c3)c2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C70H72B2.C70H74B2/c1-43(2)62-36-58(37-63(44(3)4)68(62)72-64-23-13-11-21-60(64)61-22-12-14-24-65(61)72)70-40-51-33-52(41-70)39-69(38-51,42-70)57-27-25-53(26-28-57)54-17-15-18-55(34-54)56-19-16-20-59(35-56)71(66-47(7)29-45(5)30-48(66)8)67-49(9)31-46(6)32-50(67)10;1-43-27-47(5)65(48(6)28-43)71(66-49(7)29-44(2)30-50(66)8)63-25-23-62(24-26-63)70-40-55-35-56(41-70)39-69(38-55,42-70)61-21-19-57(20-22-61)58-15-13-16-59(36-58)60-17-14-18-64(37-60)72(67-51(9)31-45(3)32-52(67)10)68-53(11)33-46(4)34-54(68)12/h11-32,34-37,43-44,51-52H,33,38-42H2,1-10H3;13-34,36-37,55-56H,35,38-42H2,1-12H3
InChIKeyFSTXGOUVRUFTSE-UHFFFAOYSA-N
XLogP27.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms144
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001871.96
LogP ≤ 527.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
[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
[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
[6-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]-9-phenylcarbazol-3-yl]-bis(2,4,6-trimethylphenyl)borane
CID 140705244
N-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-N-phenylnaphthalen-2-amine
CID 140705308
[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
[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
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
4-[3-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]phenyl]-2,6-diphenylpyridine
CID 164818783
[4-[7-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-9,9-diphenylfluoren-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 102599898
3-[4-[3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile
CID 164818569

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cc(C)c(B(c2ccc(C34CC5CC(C3)CC(c3ccc(-c6cccc(-c7cccc(B(c8c(C)cc(C)cc8C)c8c(C)cc(C)cc8C)c7)c6)cc3)(C5)C4)cc2)c2c(C)cc(C)cc2C)c(C)c1.Cc1cc(C)c(B(c2cccc(-c3cccc(-c4ccc(C56CC7CC(C5)CC(c5cc(C(C)C)c(B8c9ccccc9-c9ccccc98)c(C(C)C)c5)(C7)C6)cc4)c3)c2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [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?
The InChIKey is FSTXGOUVRUFTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H72B2.C70H74B2/c1-43(2)62-36-58(37-63(44(3)4)68(62)72-64-23-13-11-21-60(64)61-22-12-14-24-65(61)72)70-40-51-33-52(41-70)39-69(38-51,42-70)57-27-25-53(26-28-57)54-17-15-18-55(34-54)56-19-16-20-59(35-56)71(66-47(7)29-45(5)30-48(66)8)67-49(9)31-46(6)32-50(67)10;1-43-27-47(5)65(48(6)28-43)71(66-49(7)29-44(2)30-50(66)8)63-25-23-62(24-26-63)70-40-55-35-56(41-70)39-69(38-55,42-70)61-21-19-57(20-22-61)58-15-13-16-59(36-58)60-17-14-18-64(37-60)72(67-51(9)31-45(3)32-52(67)10)68-53(11)33-46(4)34-54(68)12/h11-32,34-37,43-44,51-52H,33,38-42H2,1-10H3;13-34,36-37,55-56H,35,38-42H2,1-12H3.
What are the key properties of [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?
[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 has a molecular weight of 1871.96 g/mol, XLogP of 27.46, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 158131069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).