N'-[(E)-(9-heptylcarbazol-3-yl)methylideneamino]-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]-N,N'-diphenylpentane-1,5-diamine

C51H54N6 — CID 21057530

IUPACN'-[(E)-(9-heptylcarbazol-3-yl)methylideneamino]-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]-N,N'-diphenylpentane-1,5-diamine
SMILESCCCCCCCn1c2ccccc2c2cc(/C=N/N(CCCCCN(/N=C/c3ccc4c(c3)c3ccccc3n4C)c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C51H54N6/c1-3-4-5-6-18-33-55-50-28-17-15-26-45(50)47-37-41(30-32-51(47)55)39-53-57(43-23-12-8-13-24-43)35-20-9-19-34-56(42-21-10-7-11-22-42)52-38-40-29-31-49-46(36-40)44-25-14-16-27-48(44)54(49)2/h7-8,10-17,21-32,36-39H,3-6,9,18-20,33-35H2,1-2H3/b52-38+,53-39+
InChIKeyMLNLCORWKZVKNS-RFLYKKGOSA-N
MW751.04 g/mol
LogP12.96
Rot. Bonds18

About N'-[(E)-(9-heptylcarbazol-3-yl)methylideneamino]-N-[(E)-(9-methylcarbazol-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'-diphenylpentane-1,5-diamine (PubChem CID 21057530) has the molecular formula C51H54N6 and a molecular weight of 751.04 g/mol. Its IUPAC name is N'-[(E)-(9-heptylcarbazol-3-yl)methylideneamino]-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]-N,N'-diphenylpentane-1,5-diamine.

Molecular Properties

Compound NameN'-[(E)-(9-heptylcarbazol-3-yl)methylideneamino]-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]-N,N'-diphenylpentane-1,5-diamine
PubChem CID21057530
Molecular FormulaC51H54N6
Molecular Weight751.04 g/mol
Exact Mass750.44
IUPAC NameN'-[(E)-(9-heptylcarbazol-3-yl)methylideneamino]-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]-N,N'-diphenylpentane-1,5-diamine
SMILESCCCCCCCn1c2ccccc2c2cc(/C=N/N(CCCCCN(/N=C/c3ccc4c(c3)c3ccccc3n4C)c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C51H54N6/c1-3-4-5-6-18-33-55-50-28-17-15-26-45(50)47-37-41(30-32-51(47)55)39-53-57(43-23-12-8-13-24-43)35-20-9-19-34-56(42-21-10-7-11-22-42)52-38-40-29-31-49-46(36-40)44-25-14-16-27-48(44)54(49)2/h7-8,10-17,21-32,36-39H,3-6,9,18-20,33-35H2,1-2H3/b52-38+,53-39+
InChIKeyMLNLCORWKZVKNS-RFLYKKGOSA-N
XLogP12.96
TPSA41.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.04
LogP ≤ 512.96
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,N'-bis[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine
CID 20734223
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-[(E)-(10-butyl-9H-acridin-2-yl)methylideneamino]-N'-[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine
CID 21057526
N-ethyl-N-[(9-methylcarbazol-3-yl)methylideneamino]aniline
CID 58681613
N-[(9-decylcarbazol-3-yl)methylideneamino]-N-phenyl-4-(2-phenylethenyl)aniline
CID 72620759
N-methyl-N-[[9-[9-[3-[[methyl(phenyl)hydrazinylidene]methyl]carbazol-9-yl]nonyl]carbazol-3-yl]methylideneamino]aniline
CID 54328629
5-methyl-N-[(Z)-(9-pentylcarbazol-3-yl)methylideneamino]-N,1-diphenylpyrazol-3-amine
CID 59696037
benzene;9-octylcarbazole
CID 175067369
5,11-didodecyl-3-[(E)-2-(5-dodecyl-11-methylindolo[3,2-b]carbazol-3-yl)ethenyl]indolo[3,2-b]carbazole
CID 90046031
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
N-[(E)-[9-(2-ethylhexyl)carbazol-3-yl]methylideneamino]-N-methylaniline
CID 20719215

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(9-heptylcarbazol-3-yl)methylideneamino]-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]-N,N'-diphenylpentane-1,5-diamine?
The IUPAC name of N'-[(E)-(9-heptylcarbazol-3-yl)methylideneamino]-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]-N,N'-diphenylpentane-1,5-diamine (CID 21057530) is N'-[(E)-(9-heptylcarbazol-3-yl)methylideneamino]-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]-N,N'-diphenylpentane-1,5-diamine.
What is the SMILES notation for N'-[(E)-(9-heptylcarbazol-3-yl)methylideneamino]-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]-N,N'-diphenylpentane-1,5-diamine?
The canonical SMILES for N'-[(E)-(9-heptylcarbazol-3-yl)methylideneamino]-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]-N,N'-diphenylpentane-1,5-diamine is CCCCCCCn1c2ccccc2c2cc(/C=N/N(CCCCCN(/N=C/c3ccc4c(c3)c3ccccc3n4C)c3ccccc3)c3ccccc3)ccc21.
What is the InChIKey of N'-[(E)-(9-heptylcarbazol-3-yl)methylideneamino]-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]-N,N'-diphenylpentane-1,5-diamine?
The InChIKey is MLNLCORWKZVKNS-RFLYKKGOSA-N. The full InChI is InChI=1S/C51H54N6/c1-3-4-5-6-18-33-55-50-28-17-15-26-45(50)47-37-41(30-32-51(47)55)39-53-57(43-23-12-8-13-24-43)35-20-9-19-34-56(42-21-10-7-11-22-42)52-38-40-29-31-49-46(36-40)44-25-14-16-27-48(44)54(49)2/h7-8,10-17,21-32,36-39H,3-6,9,18-20,33-35H2,1-2H3/b52-38+,53-39+.
What are the key properties of N'-[(E)-(9-heptylcarbazol-3-yl)methylideneamino]-N-[(E)-(9-methylcarbazol-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'-diphenylpentane-1,5-diamine has a molecular weight of 751.04 g/mol, XLogP of 12.96, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(9-heptylcarbazol-3-yl)methylideneamino]-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]-N,N'-diphenylpentane-1,5-diamine is sourced from PubChem (CID 21057530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).