butyl-[4-(N-phenylanilino)phenyl]-bis(2,4,6-trimethylphenyl)boranuide

C40H45BN- — CID 23591308

IUPACbutyl-[4-(N-phenylanilino)phenyl]-bis(2,4,6-trimethylphenyl)boranuide
SMILESCCCC[B-](c1ccc(N(c2ccccc2)c2ccccc2)cc1)(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C
InChIInChI=1S/C40H45BN/c1-8-9-24-41(39-31(4)25-29(2)26-32(39)5,40-33(6)27-30(3)28-34(40)7)35-20-22-38(23-21-35)42(36-16-12-10-13-17-36)37-18-14-11-15-19-37/h10-23,25-28H,8-9,24H2,1-7H3/q-1
InChIKeyGGGMFRBNSICBID-UHFFFAOYSA-N
MW550.62 g/mol
LogP9.28
Rot. Bonds9

About butyl-[4-(N-phenylanilino)phenyl]-bis(2,4,6-trimethylphenyl)boranuide

butyl-[4-(N-phenylanilino)phenyl]-bis(2,4,6-trimethylphenyl)boranuide (PubChem CID 23591308) has the molecular formula C40H45BN- and a molecular weight of 550.62 g/mol. Its IUPAC name is butyl-[4-(N-phenylanilino)phenyl]-bis(2,4,6-trimethylphenyl)boranuide.

Molecular Properties

Compound Namebutyl-[4-(N-phenylanilino)phenyl]-bis(2,4,6-trimethylphenyl)boranuide
PubChem CID23591308
Molecular FormulaC40H45BN-
Molecular Weight550.62 g/mol
Exact Mass550.37
IUPAC Namebutyl-[4-(N-phenylanilino)phenyl]-bis(2,4,6-trimethylphenyl)boranuide
SMILESCCCC[B-](c1ccc(N(c2ccccc2)c2ccccc2)cc1)(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C
InChIInChI=1S/C40H45BN/c1-8-9-24-41(39-31(4)25-29(2)26-32(39)5,40-33(6)27-30(3)28-34(40)7)35-20-22-38(23-21-35)42(36-16-12-10-13-17-36)37-18-14-11-15-19-37/h10-23,25-28H,8-9,24H2,1-7H3/q-1
InChIKeyGGGMFRBNSICBID-UHFFFAOYSA-N
XLogP9.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 59.28
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

lithium butyl(triphenyl)boranuide
CID 23668465
1-N,4-N-bis(3,5-dibutylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 19842982
3,5-dimethyl-N,N-diphenylaniline
CID 10516410
butyl-tris(3-methylphenyl)boranuide
CID 139835830
(3-chloro-4-methylphenyl)-hexyl-diphenylboranuide
CID 176748771
N-(4-ethylphenyl)-4-methyl-N-phenylaniline
CID 58800452
4-N,4-N-bis(3,5-dimethylphenyl)-1-N-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)phenyl]-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 22964147
ethane;tris(4-methyl-N,N-diphenylaniline)
CID 159159918
benzyl(triphenyl)phosphanium;butyl-tris(4-methylphenyl)boranuide
CID 139835897
1-N-(4-tert-butyl-2,6-dimethylphenyl)-4-N-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-1-N-phenyl-4-N-(2,4,6-trimethylphenyl)benzene-1,4-diamine
CID 59426672
N-(4-butylphenyl)-N-[4-[4-(N-(4-butylphenyl)anilino)phenyl]phenyl]-4-methylaniline
CID 58250828
3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 59866528

Frequently Asked Questions

What is the IUPAC name of butyl-[4-(N-phenylanilino)phenyl]-bis(2,4,6-trimethylphenyl)boranuide?
The IUPAC name of butyl-[4-(N-phenylanilino)phenyl]-bis(2,4,6-trimethylphenyl)boranuide (CID 23591308) is butyl-[4-(N-phenylanilino)phenyl]-bis(2,4,6-trimethylphenyl)boranuide.
What is the SMILES notation for butyl-[4-(N-phenylanilino)phenyl]-bis(2,4,6-trimethylphenyl)boranuide?
The canonical SMILES for butyl-[4-(N-phenylanilino)phenyl]-bis(2,4,6-trimethylphenyl)boranuide is CCCC[B-](c1ccc(N(c2ccccc2)c2ccccc2)cc1)(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.
What is the InChIKey of butyl-[4-(N-phenylanilino)phenyl]-bis(2,4,6-trimethylphenyl)boranuide?
The InChIKey is GGGMFRBNSICBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45BN/c1-8-9-24-41(39-31(4)25-29(2)26-32(39)5,40-33(6)27-30(3)28-34(40)7)35-20-22-38(23-21-35)42(36-16-12-10-13-17-36)37-18-14-11-15-19-37/h10-23,25-28H,8-9,24H2,1-7H3/q-1.
What are the key properties of butyl-[4-(N-phenylanilino)phenyl]-bis(2,4,6-trimethylphenyl)boranuide?
butyl-[4-(N-phenylanilino)phenyl]-bis(2,4,6-trimethylphenyl)boranuide has a molecular weight of 550.62 g/mol, XLogP of 9.28, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[4-(N-phenylanilino)phenyl]-bis(2,4,6-trimethylphenyl)boranuide is sourced from PubChem (CID 23591308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).