N-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-N-phenylnaphthalen-2-amine

C56H56BN — CID 140705308

IUPACN-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-N-phenylnaphthalen-2-amine
SMILESCc1cc(C)c(B(c2ccc(C34CC5CC(C3)CC(c3ccc(N(c6ccccc6)c6ccc7ccccc7c6)cc3)(C5)C4)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C56H56BN/c1-37-26-39(3)53(40(4)27-37)57(54-41(5)28-38(2)29-42(54)6)49-21-17-47(18-22-49)55-32-43-30-44(33-55)35-56(34-43,36-55)48-19-24-51(25-20-48)58(50-14-8-7-9-15-50)52-23-16-45-12-10-11-13-46(45)31-52/h7-29,31,43-44H,30,32-36H2,1-6H3
InChIKeyPWVFZQNTAUPUEQ-UHFFFAOYSA-N
MW753.88 g/mol
LogP12.47
Rot. Bonds8

About N-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-N-phenylnaphthalen-2-amine

N-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-N-phenylnaphthalen-2-amine (PubChem CID 140705308) has the molecular formula C56H56BN and a molecular weight of 753.88 g/mol. Its IUPAC name is N-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-N-phenylnaphthalen-2-amine.

Molecular Properties

Compound NameN-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-N-phenylnaphthalen-2-amine
PubChem CID140705308
Molecular FormulaC56H56BN
Molecular Weight753.88 g/mol
Exact Mass753.45
IUPAC NameN-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-N-phenylnaphthalen-2-amine
SMILESCc1cc(C)c(B(c2ccc(C34CC5CC(C3)CC(c3ccc(N(c6ccccc6)c6ccc7ccccc7c6)cc3)(C5)C4)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C56H56BN/c1-37-26-39(3)53(40(4)27-37)57(54-41(5)28-38(2)29-42(54)6)49-21-17-47(18-22-49)55-32-43-30-44(33-55)35-56(34-43,36-55)48-19-24-51(25-20-48)58(50-14-8-7-9-15-50)52-23-16-45-12-10-11-13-46(45)31-52/h7-29,31,43-44H,30,32-36H2,1-6H3
InChIKeyPWVFZQNTAUPUEQ-UHFFFAOYSA-N
XLogP12.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.88
LogP ≤ 512.47
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

[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
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-(9,9-dimethylfluoren-2-yl)phenyl]-1-adamantyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 140705247
N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-3,5-dimethyl-N-(4-methylphenyl)aniline;N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-N-(4-methylphenyl)naphthalen-2-amine
CID 158076196
[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
N-[4-[6-[4-(1-adamantyl)phenyl]naphthalen-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 139352768
9,10-bis(1-adamantyl)-2-N-naphthalen-2-yl-2-N,6-N,6-N-triphenylanthracene-2,6-diamine
CID 89061047
[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
N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine
CID 177073913
[6-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]-9-phenylcarbazol-3-yl]-bis(2,4,6-trimethylphenyl)borane
CID 140705244
6-bis(2,4,6-trimethylphenyl)boranyl-3,8-dimethyl-N-naphthalen-2-yl-N-phenylpyren-1-amine
CID 140727779
2-methyl-4-N-naphthalen-2-yl-1-N,1-N-bis[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 91550926

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-N-phenylnaphthalen-2-amine?
The IUPAC name of N-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-N-phenylnaphthalen-2-amine (CID 140705308) is N-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-N-phenylnaphthalen-2-amine.
What is the SMILES notation for N-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-N-phenylnaphthalen-2-amine?
The canonical SMILES for N-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-N-phenylnaphthalen-2-amine is Cc1cc(C)c(B(c2ccc(C34CC5CC(C3)CC(c3ccc(N(c6ccccc6)c6ccc7ccccc7c6)cc3)(C5)C4)cc2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of N-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-N-phenylnaphthalen-2-amine?
The InChIKey is PWVFZQNTAUPUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56BN/c1-37-26-39(3)53(40(4)27-37)57(54-41(5)28-38(2)29-42(54)6)49-21-17-47(18-22-49)55-32-43-30-44(33-55)35-56(34-43,36-55)48-19-24-51(25-20-48)58(50-14-8-7-9-15-50)52-23-16-45-12-10-11-13-46(45)31-52/h7-29,31,43-44H,30,32-36H2,1-6H3.
What are the key properties of N-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-N-phenylnaphthalen-2-amine?
N-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-N-phenylnaphthalen-2-amine has a molecular weight of 753.88 g/mol, XLogP of 12.47, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-N-phenylnaphthalen-2-amine is sourced from PubChem (CID 140705308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).