[4-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-1-adamantyl]phenyl]-bis(2,4,6-trimethylphenyl)borane

C55H57B — CID 140705247

IUPAC[4-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-1-adamantyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc(C34CC5CC(C3)CC(c3ccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc3)(C5)C4)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C55H57B/c1-34-23-36(3)51(37(4)24-34)56(52-38(5)25-35(2)26-39(52)6)46-20-18-45(19-21-46)55-31-40-27-41(32-55)30-54(29-40,33-55)44-16-13-42(14-17-44)43-15-22-48-47-11-9-10-12-49(47)53(7,8)50(48)28-43/h9-26,28,40-41H,27,29-33H2,1-8H3
InChIKeyMTIGPZALZLZAOR-UHFFFAOYSA-N
MW728.87 g/mol
LogP11.82
Rot. Bonds6

About [4-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-1-adamantyl]phenyl]-bis(2,4,6-trimethylphenyl)borane

[4-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-1-adamantyl]phenyl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 140705247) has the molecular formula C55H57B and a molecular weight of 728.87 g/mol. Its IUPAC name is [4-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-1-adamantyl]phenyl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[4-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-1-adamantyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID140705247
Molecular FormulaC55H57B
Molecular Weight728.87 g/mol
Exact Mass728.46
IUPAC Name[4-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-1-adamantyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc(C34CC5CC(C3)CC(c3ccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc3)(C5)C4)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C55H57B/c1-34-23-36(3)51(37(4)24-34)56(52-38(5)25-35(2)26-39(52)6)46-20-18-45(19-21-46)55-31-40-27-41(32-55)30-54(29-40,33-55)44-16-13-42(14-17-44)43-15-22-48-47-11-9-10-12-49(47)53(7,8)50(48)28-43/h9-26,28,40-41H,27,29-33H2,1-8H3
InChIKeyMTIGPZALZLZAOR-UHFFFAOYSA-N
XLogP11.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.87
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[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
[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
[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
2-(1-adamantyl)-9,9-dimethylfluorene
CID 59217277
[6-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]-9-phenylcarbazol-3-yl]-bis(2,4,6-trimethylphenyl)borane
CID 140705244
[4-[7-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-9,9-diphenylfluoren-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 102599898
N-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-N-phenylnaphthalen-2-amine
CID 140705308
[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
2'-[3-[4-(1-adamantyl)phenyl]-5-methylphenyl]spiro[cyclopentane-1,9'-fluorene]
CID 169055143
4-butyl-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]aniline
CID 121422368
N-[2-[4-(1-adamantyl)phenyl]phenyl]-9,9-dimethylfluoren-2-amine
CID 156556685
N-[4-[4-[4-(1-adamantyl)phenyl]phenyl]phenyl]-9,9-dimethyl-N-(4-pyridin-4-ylphenyl)fluoren-2-amine
CID 130203663

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-1-adamantyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [4-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-1-adamantyl]phenyl]-bis(2,4,6-trimethylphenyl)borane (CID 140705247) is [4-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-1-adamantyl]phenyl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [4-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-1-adamantyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [4-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-1-adamantyl]phenyl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2ccc(C34CC5CC(C3)CC(c3ccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc3)(C5)C4)cc2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [4-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-1-adamantyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is MTIGPZALZLZAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H57B/c1-34-23-36(3)51(37(4)24-34)56(52-38(5)25-35(2)26-39(52)6)46-20-18-45(19-21-46)55-31-40-27-41(32-55)30-54(29-40,33-55)44-16-13-42(14-17-44)43-15-22-48-47-11-9-10-12-49(47)53(7,8)50(48)28-43/h9-26,28,40-41H,27,29-33H2,1-8H3.
What are the key properties of [4-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-1-adamantyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
[4-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-1-adamantyl]phenyl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 728.87 g/mol, XLogP of 11.82, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-1-adamantyl]phenyl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 140705247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).