N,N'-bis[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine

C52H56N6 — CID 20734223

IUPACN,N'-bis[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine
SMILESCCCCn1c2ccccc2c2cc(/C=N/N(CCCCCCN(/N=C/c3ccc4c(c3)c3ccccc3n4CCCC)c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C52H56N6/c1-3-5-33-55-49-27-17-15-25-45(49)47-37-41(29-31-51(47)55)39-53-57(43-21-11-9-12-22-43)35-19-7-8-20-36-58(44-23-13-10-14-24-44)54-40-42-30-32-52-48(38-42)46-26-16-18-28-50(46)56(52)34-6-4-2/h9-18,21-32,37-40H,3-8,19-20,33-36H2,1-2H3/b53-39+,54-40+
InChIKeySAIOXTQAWLSZDE-BIUUYSBESA-N
MW765.06 g/mol
LogP13.44
Rot. Bonds19

About N,N'-bis[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine

N,N'-bis[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine (PubChem CID 20734223) has the molecular formula C52H56N6 and a molecular weight of 765.06 g/mol. Its IUPAC name is N,N'-bis[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine.

Molecular Properties

Compound NameN,N'-bis[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine
PubChem CID20734223
Molecular FormulaC52H56N6
Molecular Weight765.06 g/mol
Exact Mass764.46
IUPAC NameN,N'-bis[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine
SMILESCCCCn1c2ccccc2c2cc(/C=N/N(CCCCCCN(/N=C/c3ccc4c(c3)c3ccccc3n4CCCC)c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C52H56N6/c1-3-5-33-55-49-27-17-15-25-45(49)47-37-41(29-31-51(47)55)39-53-57(43-21-11-9-12-22-43)35-19-7-8-20-36-58(44-23-13-10-14-24-44)54-40-42-30-32-52-48(38-42)46-26-16-18-28-50(46)56(52)34-6-4-2/h9-18,21-32,37-40H,3-8,19-20,33-36H2,1-2H3/b53-39+,54-40+
InChIKeySAIOXTQAWLSZDE-BIUUYSBESA-N
XLogP13.44
TPSA41.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.06
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-(9-heptylcarbazol-3-yl)methylideneamino]-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]-N,N'-diphenylpentane-1,5-diamine
CID 21057530
N-[(E)-(10-butyl-9H-acridin-2-yl)methylideneamino]-N'-[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine
CID 21057526
N-methyl-N-[[9-[9-[3-[[methyl(phenyl)hydrazinylidene]methyl]carbazol-9-yl]nonyl]carbazol-3-yl]methylideneamino]aniline
CID 54328629
N,N'-bis[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-N,N'-diphenylbutane-1,4-diamine;1-N,1-N'-bis[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-1-N,1-N'-diphenyldecane-1,1-diamine;N,N'-bis[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-N,N'-diphenylpentane-1,5-diamine;N'-[(E)-(9-heptylcarbazol-3-yl)methylideneamino]-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]-N,N'-diphenyldecane-1,10-diamine;N'-[(E)-(9-heptylcarbazol-3-yl)methylideneamino]-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]-N,N'-diphenylpentane-1,5-diamine;N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]-N,N'-diphenyl-N'-[(E)-[9-(3-phenylpropyl)carbazol-3-yl]methylideneamino]pentane-1,5-diamine
CID 172944686
N-[(9-decylcarbazol-3-yl)methylideneamino]-N-phenyl-4-(2-phenylethenyl)aniline
CID 72620759
N-ethyl-N-[(9-methylcarbazol-3-yl)methylideneamino]aniline
CID 58681613
5-methyl-N-[(Z)-(9-pentylcarbazol-3-yl)methylideneamino]-N,1-diphenylpyrazol-3-amine
CID 59696037
N-[(E)-[9-(2-ethylhexyl)carbazol-3-yl]methylideneamino]-N-methylaniline
CID 20719215
1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylpropan-2-ol
CID 59653627
1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[2-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 12023189
1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 12023188
N-[(E)-2-[9-[10-[3,6-bis[(E)-[methyl(phenyl)hydrazinylidene]methyl]carbazol-9-yl]decyl]-6-[(E)-[methyl(phenyl)hydrazinylidene]methyl]carbazol-3-yl]ethenyl]-N-methylaniline
CID 20719221

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine?
The IUPAC name of N,N'-bis[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine (CID 20734223) is N,N'-bis[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine.
What is the SMILES notation for N,N'-bis[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine?
The canonical SMILES for N,N'-bis[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine is CCCCn1c2ccccc2c2cc(/C=N/N(CCCCCCN(/N=C/c3ccc4c(c3)c3ccccc3n4CCCC)c3ccccc3)c3ccccc3)ccc21.
What is the InChIKey of N,N'-bis[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine?
The InChIKey is SAIOXTQAWLSZDE-BIUUYSBESA-N. The full InChI is InChI=1S/C52H56N6/c1-3-5-33-55-49-27-17-15-25-45(49)47-37-41(29-31-51(47)55)39-53-57(43-21-11-9-12-22-43)35-19-7-8-20-36-58(44-23-13-10-14-24-44)54-40-42-30-32-52-48(38-42)46-26-16-18-28-50(46)56(52)34-6-4-2/h9-18,21-32,37-40H,3-8,19-20,33-36H2,1-2H3/b53-39+,54-40+.
What are the key properties of N,N'-bis[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine?
N,N'-bis[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine has a molecular weight of 765.06 g/mol, XLogP of 13.44, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine is sourced from PubChem (CID 20734223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).