N-[4-[3-[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]-5-[4-(N-(3-butylphenyl)-3-methylanilino)phenyl]phenyl]phenyl]-N-(3-butylphenyl)-3-methylaniline

C78H81N3 — CID 20688277

IUPACN-[4-[3-[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]-5-[4-(N-(3-butylphenyl)-3-methylanilino)phenyl]phenyl]phenyl]-N-(3-butylphenyl)-3-methylaniline
SMILESCCCCc1cccc(N(c2ccc(-c3cc(-c4ccc(N(c5cccc(C)c5)c5cccc(CCCC)c5)cc4)cc(-c4ccc(N(c5cccc(CCCC)c5)c5cccc(CCCC)c5)cc4)c3)cc2)c2cccc(C)c2)c1
InChIInChI=1S/C78H81N3/c1-7-11-23-60-27-17-33-75(51-60)79(73-31-15-21-58(5)49-73)70-43-37-64(38-44-70)67-55-68(65-39-45-71(46-40-65)80(74-32-16-22-59(6)50-74)76-34-18-28-61(52-76)24-12-8-2)57-69(56-67)66-41-47-72(48-42-66)81(77-35-19-29-62(53-77)25-13-9-3)78-36-20-30-63(54-78)26-14-10-4/h15-22,27-57H,7-14,23-26H2,1-6H3
InChIKeyDXRLRWRYDRNPCQ-UHFFFAOYSA-N
MW1060.53 g/mol
LogP23.08
Rot. Bonds24

About N-[4-[3-[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]-5-[4-(N-(3-butylphenyl)-3-methylanilino)phenyl]phenyl]phenyl]-N-(3-butylphenyl)-3-methylaniline

N-[4-[3-[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]-5-[4-(N-(3-butylphenyl)-3-methylanilino)phenyl]phenyl]phenyl]-N-(3-butylphenyl)-3-methylaniline (PubChem CID 20688277) has the molecular formula C78H81N3 and a molecular weight of 1060.53 g/mol. Its IUPAC name is N-[4-[3-[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]-5-[4-(N-(3-butylphenyl)-3-methylanilino)phenyl]phenyl]phenyl]-N-(3-butylphenyl)-3-methylaniline.

Molecular Properties

Compound NameN-[4-[3-[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]-5-[4-(N-(3-butylphenyl)-3-methylanilino)phenyl]phenyl]phenyl]-N-(3-butylphenyl)-3-methylaniline
PubChem CID20688277
Molecular FormulaC78H81N3
Molecular Weight1060.53 g/mol
Exact Mass1059.64
IUPAC NameN-[4-[3-[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]-5-[4-(N-(3-butylphenyl)-3-methylanilino)phenyl]phenyl]phenyl]-N-(3-butylphenyl)-3-methylaniline
SMILESCCCCc1cccc(N(c2ccc(-c3cc(-c4ccc(N(c5cccc(C)c5)c5cccc(CCCC)c5)cc4)cc(-c4ccc(N(c5cccc(CCCC)c5)c5cccc(CCCC)c5)cc4)c3)cc2)c2cccc(C)c2)c1
InChIInChI=1S/C78H81N3/c1-7-11-23-60-27-17-33-75(51-60)79(73-31-15-21-58(5)49-73)70-43-37-64(38-44-70)67-55-68(65-39-45-71(46-40-65)80(74-32-16-22-59(6)50-74)76-34-18-28-61(52-76)24-12-8-2)57-69(56-67)66-41-47-72(48-42-66)81(77-35-19-29-62(53-77)25-13-9-3)78-36-20-30-63(54-78)26-14-10-4/h15-22,27-57H,7-14,23-26H2,1-6H3
InChIKeyDXRLRWRYDRNPCQ-UHFFFAOYSA-N
XLogP23.08
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.53
LogP ≤ 523.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[3,5-bis[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]phenyl]phenyl]-3-butyl-N-(3-butylphenyl)aniline
CID 18346375
N-(4-butylphenyl)-3-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline
CID 134423688
3-butyl-N-(3-butylphenyl)-N-phenylaniline
CID 90178850
4-tert-butyl-N-[4-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)-4-methylanilino)phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline;3-butyl-N-[4-[4-(N-(3-butylphenyl)-4-methylanilino)phenyl]phenyl]-N-(4-methylphenyl)aniline;N-(4-butylphenyl)-N-[4-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]phenyl]-4-methylaniline
CID 123445678
1-N-[4-(N-(3-ethylphenyl)-3-methylanilino)phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 154529575
3-butylaniline;N-[4-(4-methylphenyl)phenyl]-N,4-diphenylaniline
CID 143269144
3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468
3-methyl-N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58711214
N-(4-butylphenyl)-N-[4-[4-(N-(4-butylphenyl)anilino)phenyl]phenyl]-4-methylaniline
CID 58250828
4-butyl-N-(4-butylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline
CID 58789445
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180
1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
CID 20734413

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]-5-[4-(N-(3-butylphenyl)-3-methylanilino)phenyl]phenyl]phenyl]-N-(3-butylphenyl)-3-methylaniline?
The IUPAC name of N-[4-[3-[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]-5-[4-(N-(3-butylphenyl)-3-methylanilino)phenyl]phenyl]phenyl]-N-(3-butylphenyl)-3-methylaniline (CID 20688277) is N-[4-[3-[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]-5-[4-(N-(3-butylphenyl)-3-methylanilino)phenyl]phenyl]phenyl]-N-(3-butylphenyl)-3-methylaniline.
What is the SMILES notation for N-[4-[3-[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]-5-[4-(N-(3-butylphenyl)-3-methylanilino)phenyl]phenyl]phenyl]-N-(3-butylphenyl)-3-methylaniline?
The canonical SMILES for N-[4-[3-[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]-5-[4-(N-(3-butylphenyl)-3-methylanilino)phenyl]phenyl]phenyl]-N-(3-butylphenyl)-3-methylaniline is CCCCc1cccc(N(c2ccc(-c3cc(-c4ccc(N(c5cccc(C)c5)c5cccc(CCCC)c5)cc4)cc(-c4ccc(N(c5cccc(CCCC)c5)c5cccc(CCCC)c5)cc4)c3)cc2)c2cccc(C)c2)c1.
What is the InChIKey of N-[4-[3-[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]-5-[4-(N-(3-butylphenyl)-3-methylanilino)phenyl]phenyl]phenyl]-N-(3-butylphenyl)-3-methylaniline?
The InChIKey is DXRLRWRYDRNPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H81N3/c1-7-11-23-60-27-17-33-75(51-60)79(73-31-15-21-58(5)49-73)70-43-37-64(38-44-70)67-55-68(65-39-45-71(46-40-65)80(74-32-16-22-59(6)50-74)76-34-18-28-61(52-76)24-12-8-2)57-69(56-67)66-41-47-72(48-42-66)81(77-35-19-29-62(53-77)25-13-9-3)78-36-20-30-63(54-78)26-14-10-4/h15-22,27-57H,7-14,23-26H2,1-6H3.
What are the key properties of N-[4-[3-[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]-5-[4-(N-(3-butylphenyl)-3-methylanilino)phenyl]phenyl]phenyl]-N-(3-butylphenyl)-3-methylaniline?
N-[4-[3-[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]-5-[4-(N-(3-butylphenyl)-3-methylanilino)phenyl]phenyl]phenyl]-N-(3-butylphenyl)-3-methylaniline has a molecular weight of 1060.53 g/mol, XLogP of 23.08, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]-5-[4-(N-(3-butylphenyl)-3-methylanilino)phenyl]phenyl]phenyl]-N-(3-butylphenyl)-3-methylaniline is sourced from PubChem (CID 20688277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).