2-bromo-5-tert-butyl-3-N,3-N-bis(4-tert-butylphenyl)-1-N-[3-(N-phenylanilino)phenyl]benzene-1,3-diamine

C48H52BrN3 — CID 167515729

IUPAC2-bromo-5-tert-butyl-3-N,3-N-bis(4-tert-butylphenyl)-1-N-[3-(N-phenylanilino)phenyl]benzene-1,3-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc(Nc3cccc(N(c4ccccc4)c4ccccc4)c3)c2Br)cc1
InChIInChI=1S/C48H52BrN3/c1-46(2,3)34-23-27-40(28-24-34)52(41-29-25-35(26-30-41)47(4,5)6)44-32-36(48(7,8)9)31-43(45(44)49)50-37-17-16-22-42(33-37)51(38-18-12-10-13-19-38)39-20-14-11-15-21-39/h10-33,50H,1-9H3
InChIKeyBCINMXWAXJHRRO-UHFFFAOYSA-N
MW750.87 g/mol
LogP15.02
Rot. Bonds8

About 2-bromo-5-tert-butyl-3-N,3-N-bis(4-tert-butylphenyl)-1-N-[3-(N-phenylanilino)phenyl]benzene-1,3-diamine

2-bromo-5-tert-butyl-3-N,3-N-bis(4-tert-butylphenyl)-1-N-[3-(N-phenylanilino)phenyl]benzene-1,3-diamine (PubChem CID 167515729) has the molecular formula C48H52BrN3 and a molecular weight of 750.87 g/mol. Its IUPAC name is 2-bromo-5-tert-butyl-3-N,3-N-bis(4-tert-butylphenyl)-1-N-[3-(N-phenylanilino)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name2-bromo-5-tert-butyl-3-N,3-N-bis(4-tert-butylphenyl)-1-N-[3-(N-phenylanilino)phenyl]benzene-1,3-diamine
PubChem CID167515729
Molecular FormulaC48H52BrN3
Molecular Weight750.87 g/mol
Exact Mass749.33
IUPAC Name2-bromo-5-tert-butyl-3-N,3-N-bis(4-tert-butylphenyl)-1-N-[3-(N-phenylanilino)phenyl]benzene-1,3-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc(Nc3cccc(N(c4ccccc4)c4ccccc4)c3)c2Br)cc1
InChIInChI=1S/C48H52BrN3/c1-46(2,3)34-23-27-40(28-24-34)52(41-29-25-35(26-30-41)47(4,5)6)44-32-36(48(7,8)9)31-43(45(44)49)50-37-17-16-22-42(33-37)51(38-18-12-10-13-19-38)39-20-14-11-15-21-39/h10-33,50H,1-9H3
InChIKeyBCINMXWAXJHRRO-UHFFFAOYSA-N
XLogP15.02
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.87
LogP ≤ 515.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-tert-butyl-3-N,3-N-bis(4-tert-butylphenyl)-1-N-[3-(N-phenylanilino)phenyl]benzene-1,3-diamine?
The IUPAC name of 2-bromo-5-tert-butyl-3-N,3-N-bis(4-tert-butylphenyl)-1-N-[3-(N-phenylanilino)phenyl]benzene-1,3-diamine (CID 167515729) is 2-bromo-5-tert-butyl-3-N,3-N-bis(4-tert-butylphenyl)-1-N-[3-(N-phenylanilino)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 2-bromo-5-tert-butyl-3-N,3-N-bis(4-tert-butylphenyl)-1-N-[3-(N-phenylanilino)phenyl]benzene-1,3-diamine?
The canonical SMILES for 2-bromo-5-tert-butyl-3-N,3-N-bis(4-tert-butylphenyl)-1-N-[3-(N-phenylanilino)phenyl]benzene-1,3-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc(Nc3cccc(N(c4ccccc4)c4ccccc4)c3)c2Br)cc1.
What is the InChIKey of 2-bromo-5-tert-butyl-3-N,3-N-bis(4-tert-butylphenyl)-1-N-[3-(N-phenylanilino)phenyl]benzene-1,3-diamine?
The InChIKey is BCINMXWAXJHRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52BrN3/c1-46(2,3)34-23-27-40(28-24-34)52(41-29-25-35(26-30-41)47(4,5)6)44-32-36(48(7,8)9)31-43(45(44)49)50-37-17-16-22-42(33-37)51(38-18-12-10-13-19-38)39-20-14-11-15-21-39/h10-33,50H,1-9H3.
What are the key properties of 2-bromo-5-tert-butyl-3-N,3-N-bis(4-tert-butylphenyl)-1-N-[3-(N-phenylanilino)phenyl]benzene-1,3-diamine?
2-bromo-5-tert-butyl-3-N,3-N-bis(4-tert-butylphenyl)-1-N-[3-(N-phenylanilino)phenyl]benzene-1,3-diamine has a molecular weight of 750.87 g/mol, XLogP of 15.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-tert-butyl-3-N,3-N-bis(4-tert-butylphenyl)-1-N-[3-(N-phenylanilino)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 167515729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).