4-[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]-N-phenylaniline

C44H40BN — CID 101137265

IUPAC4-[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]-N-phenylaniline
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2c3ccccc3c(-c3ccc(Nc4ccccc4)cc3)c3ccccc23)c(C)c1
InChIInChI=1S/C44H40BN/c1-28-24-30(3)42(31(4)25-28)45(43-32(5)26-29(2)27-33(43)6)44-39-18-12-10-16-37(39)41(38-17-11-13-19-40(38)44)34-20-22-36(23-21-34)46-35-14-8-7-9-15-35/h7-27,46H,1-6H3
InChIKeyBCUDCJSDQDXZJA-UHFFFAOYSA-N
MW593.62 g/mol
LogP9.77
Rot. Bonds6

About 4-[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]-N-phenylaniline

4-[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]-N-phenylaniline (PubChem CID 101137265) has the molecular formula C44H40BN and a molecular weight of 593.62 g/mol. Its IUPAC name is 4-[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]-N-phenylaniline.

Molecular Properties

Compound Name4-[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]-N-phenylaniline
PubChem CID101137265
Molecular FormulaC44H40BN
Molecular Weight593.62 g/mol
Exact Mass593.33
IUPAC Name4-[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]-N-phenylaniline
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2c3ccccc3c(-c3ccc(Nc4ccccc4)cc3)c3ccccc23)c(C)c1
InChIInChI=1S/C44H40BN/c1-28-24-30(3)42(31(4)25-28)45(43-32(5)26-29(2)27-33(43)6)44-39-18-12-10-16-37(39)41(38-17-11-13-19-40(38)44)34-20-22-36(23-21-34)46-35-14-8-7-9-15-35/h7-27,46H,1-6H3
InChIKeyBCUDCJSDQDXZJA-UHFFFAOYSA-N
XLogP9.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.62
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[10-bis[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]boranylanthracen-9-yl]-bis[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]borane
CID 102241957
[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)borane
CID 23115800
9-(3,5-dimethylphenyl)-10-phenylanthracene
CID 170561654
9-[3-methyl-5-[10-(4-methylphenyl)anthracen-9-yl]phenyl]-10-(4-methylphenyl)anthracene
CID 58722434
CID 88964957
CID 88964957
9-(4-methylphenyl)-10-phenylanthracene
CID 631292
N-(4-anthracen-9-ylphenyl)-4-phenylaniline;ethane
CID 142283277
[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetramethylphenyl]-bis(2,4,6-trimethylphenyl)borane
CID 143123585
N-(4-anthracen-9-ylphenyl)-4-phenylaniline
CID 134240819
N-[4-(4-anilinophenyl)phenyl]-3-methylaniline
CID 90221896
bis(2,4,6-trimethylphenyl)-[4-[4-(2,4,6-trimethylphenyl)phenyl]phenyl]borane
CID 102047135
1-N,4-N-bis(4-methylphenyl)-2,3-diphenylbenzene-1,4-diamine
CID 146472249

Frequently Asked Questions

What is the IUPAC name of 4-[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]-N-phenylaniline?
The IUPAC name of 4-[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]-N-phenylaniline (CID 101137265) is 4-[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]-N-phenylaniline.
What is the SMILES notation for 4-[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]-N-phenylaniline?
The canonical SMILES for 4-[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]-N-phenylaniline is Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2c3ccccc3c(-c3ccc(Nc4ccccc4)cc3)c3ccccc23)c(C)c1.
What is the InChIKey of 4-[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]-N-phenylaniline?
The InChIKey is BCUDCJSDQDXZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40BN/c1-28-24-30(3)42(31(4)25-28)45(43-32(5)26-29(2)27-33(43)6)44-39-18-12-10-16-37(39)41(38-17-11-13-19-40(38)44)34-20-22-36(23-21-34)46-35-14-8-7-9-15-35/h7-27,46H,1-6H3.
What are the key properties of 4-[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]-N-phenylaniline?
4-[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]-N-phenylaniline has a molecular weight of 593.62 g/mol, XLogP of 9.77, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]-N-phenylaniline is sourced from PubChem (CID 101137265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).