N-[4-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline

C42H42BNS — CID 23569586

IUPACN-[4-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)s3)cc2)cc1
InChIInChI=1S/C42H42BNS/c1-27-9-15-36(16-10-27)44(37-17-11-28(2)12-18-37)38-19-13-35(14-20-38)39-21-22-40(45-39)43(41-31(5)23-29(3)24-32(41)6)42-33(7)25-30(4)26-34(42)8/h9-26H,1-8H3
InChIKeyFCHGMLBFQYNIRH-UHFFFAOYSA-N
MW603.68 g/mol
LogP9.87
Rot. Bonds7

About N-[4-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline

N-[4-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline (PubChem CID 23569586) has the molecular formula C42H42BNS and a molecular weight of 603.68 g/mol. Its IUPAC name is N-[4-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline.

Molecular Properties

Compound NameN-[4-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
PubChem CID23569586
Molecular FormulaC42H42BNS
Molecular Weight603.68 g/mol
Exact Mass603.31
IUPAC NameN-[4-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)s3)cc2)cc1
InChIInChI=1S/C42H42BNS/c1-27-9-15-36(16-10-27)44(37-17-11-28(2)12-18-37)38-19-13-35(14-20-38)39-21-22-40(45-39)43(41-31(5)23-29(3)24-32(41)6)42-33(7)25-30(4)26-34(42)8/h9-26H,1-8H3
InChIKeyFCHGMLBFQYNIRH-UHFFFAOYSA-N
XLogP9.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.68
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N-[4-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The IUPAC name of N-[4-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline (CID 23569586) is N-[4-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline.
What is the SMILES notation for N-[4-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The canonical SMILES for N-[4-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)s3)cc2)cc1.
What is the InChIKey of N-[4-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The InChIKey is FCHGMLBFQYNIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42BNS/c1-27-9-15-36(16-10-27)44(37-17-11-28(2)12-18-37)38-19-13-35(14-20-38)39-21-22-40(45-39)43(41-31(5)23-29(3)24-32(41)6)42-33(7)25-30(4)26-34(42)8/h9-26H,1-8H3.
What are the key properties of N-[4-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
N-[4-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline has a molecular weight of 603.68 g/mol, XLogP of 9.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-bis(2,4,6-trimethylphenyl)boranylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline is sourced from PubChem (CID 23569586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).