3-bromo-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2,5-dichloro-N-(4-phenylphenyl)aniline

C44H32BrCl2N — CID 177085454

IUPAC3-bromo-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2,5-dichloro-N-(4-phenylphenyl)aniline
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc(Cl)cc(Br)c2Cl)c(-c2cc3ccc4cccc5ccc(c2)c3c45)c1
InChIInChI=1S/C44H32BrCl2N/c1-44(2,3)34-18-21-39(37(24-34)33-22-31-14-12-29-10-7-11-30-13-15-32(23-33)42(31)41(29)30)48(40-26-35(46)25-38(45)43(40)47)36-19-16-28(17-20-36)27-8-5-4-6-9-27/h4-26H,1-3H3
InChIKeyGMKLVUAERNYYKF-UHFFFAOYSA-N
MW725.56 g/mol
LogP14.75
Rot. Bonds5

About 3-bromo-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2,5-dichloro-N-(4-phenylphenyl)aniline

3-bromo-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2,5-dichloro-N-(4-phenylphenyl)aniline (PubChem CID 177085454) has the molecular formula C44H32BrCl2N and a molecular weight of 725.56 g/mol. Its IUPAC name is 3-bromo-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2,5-dichloro-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2,5-dichloro-N-(4-phenylphenyl)aniline
PubChem CID177085454
Molecular FormulaC44H32BrCl2N
Molecular Weight725.56 g/mol
Exact Mass723.11
IUPAC Name3-bromo-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2,5-dichloro-N-(4-phenylphenyl)aniline
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc(Cl)cc(Br)c2Cl)c(-c2cc3ccc4cccc5ccc(c2)c3c45)c1
InChIInChI=1S/C44H32BrCl2N/c1-44(2,3)34-18-21-39(37(24-34)33-22-31-14-12-29-10-7-11-30-13-15-32(23-33)42(31)41(29)30)48(40-26-35(46)25-38(45)43(40)47)36-19-16-28(17-20-36)27-8-5-4-6-9-27/h4-26H,1-3H3
InChIKeyGMKLVUAERNYYKF-UHFFFAOYSA-N
XLogP14.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.56
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 170288386
4-tert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N,2-diphenylaniline
CID 170288774
2',7'-ditert-butyl-N-(4-naphthalen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 170117072
3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N,3-N-bis(4-tert-butylphenyl)-1-N-(4-tert-butyl-2-pyren-1-ylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine
CID 177085329
1-N-(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-pyren-1-ylphenyl)-2,5-dichloro-3-N-(5-phenyl-1-benzothiophen-3-yl)-1-N-[3-(2-phenylphenyl)phenyl]benzene-1,3-diamine
CID 177085319
5-tert-butyl-N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170290116
3-[(5-tert-butyl-1-benzothiophen-3-yl)-(4-tert-butyl-2-phenylphenyl)methyl]-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2-chloro-N-(4-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 177085431
N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 170304806
2-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]-6-N-(4-tert-butylphenyl)-6-N-(4-tert-butyl-2-phenylphenyl)-2-N-phenylpyridine-2,6-diamine
CID 158438160
2-(4-tert-butylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)aniline
CID 170288786
1-N-(4-tert-butylphenyl)-1-N-[2-(4-tert-butylphenyl)phenyl]-3-N-[4-(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine
CID 176592882
N-[2-(3,5-ditert-butylphenyl)phenyl]-2-(8-phenylnaphthalen-1-yl)-N-(4-phenylphenyl)aniline
CID 170288404

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2,5-dichloro-N-(4-phenylphenyl)aniline?
The IUPAC name of 3-bromo-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2,5-dichloro-N-(4-phenylphenyl)aniline (CID 177085454) is 3-bromo-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2,5-dichloro-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 3-bromo-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2,5-dichloro-N-(4-phenylphenyl)aniline?
The canonical SMILES for 3-bromo-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2,5-dichloro-N-(4-phenylphenyl)aniline is CC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc(Cl)cc(Br)c2Cl)c(-c2cc3ccc4cccc5ccc(c2)c3c45)c1.
What is the InChIKey of 3-bromo-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2,5-dichloro-N-(4-phenylphenyl)aniline?
The InChIKey is GMKLVUAERNYYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32BrCl2N/c1-44(2,3)34-18-21-39(37(24-34)33-22-31-14-12-29-10-7-11-30-13-15-32(23-33)42(31)41(29)30)48(40-26-35(46)25-38(45)43(40)47)36-19-16-28(17-20-36)27-8-5-4-6-9-27/h4-26H,1-3H3.
What are the key properties of 3-bromo-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2,5-dichloro-N-(4-phenylphenyl)aniline?
3-bromo-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2,5-dichloro-N-(4-phenylphenyl)aniline has a molecular weight of 725.56 g/mol, XLogP of 14.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-tert-butyl-2-pyren-2-ylphenyl)-2,5-dichloro-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 177085454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).