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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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).