1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[[4-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylphenyl]methyl]phenyl]sulfanylpropan-2-ol

C61H58N6O2S2 — CID 15509279

IUPAC1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[[4-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylphenyl]methyl]phenyl]sulfanylpropan-2-ol
SMILESCCn1c2ccccc2c2cc(/C=N/N(CC(O)CSc3ccc(Cc4ccc(SCC(O)CN(/N=C/c5ccc6c(c5)c5ccccc5n6CC)c5ccccc5)cc4)cc3)c3ccccc3)ccc21
InChIInChI=1S/C61H58N6O2S2/c1-3-64-58-21-13-11-19-54(58)56-36-46(27-33-60(56)64)38-62-66(48-15-7-5-8-16-48)40-50(68)42-70-52-29-23-44(24-30-52)35-45-25-31-53(32-26-45)71-43-51(69)41-67(49-17-9-6-10-18-49)63-39-47-28-34-61-57(37-47)55-20-12-14-22-59(55)65(61)4-2/h5-34,36-39,50-51,68-69H,3-4,35,40-43H2,1-2H3/b62-38+,63-39+
InChIKeyWJNWMFPHBQMBFW-BFPTWSLLSA-N
MW971.31 g/mol
LogP13.52
Rot. Bonds20

About 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[[4-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylphenyl]methyl]phenyl]sulfanylpropan-2-ol

1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[[4-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylphenyl]methyl]phenyl]sulfanylpropan-2-ol (PubChem CID 15509279) has the molecular formula C61H58N6O2S2 and a molecular weight of 971.31 g/mol. Its IUPAC name is 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[[4-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylphenyl]methyl]phenyl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[[4-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylphenyl]methyl]phenyl]sulfanylpropan-2-ol
PubChem CID15509279
Molecular FormulaC61H58N6O2S2
Molecular Weight971.31 g/mol
Exact Mass970.41
IUPAC Name1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[[4-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylphenyl]methyl]phenyl]sulfanylpropan-2-ol
SMILESCCn1c2ccccc2c2cc(/C=N/N(CC(O)CSc3ccc(Cc4ccc(SCC(O)CN(/N=C/c5ccc6c(c5)c5ccccc5n6CC)c5ccccc5)cc4)cc3)c3ccccc3)ccc21
InChIInChI=1S/C61H58N6O2S2/c1-3-64-58-21-13-11-19-54(58)56-36-46(27-33-60(56)64)38-62-66(48-15-7-5-8-16-48)40-50(68)42-70-52-29-23-44(24-30-52)35-45-25-31-53(32-26-45)71-43-51(69)41-67(49-17-9-6-10-18-49)63-39-47-28-34-61-57(37-47)55-20-12-14-22-59(55)65(61)4-2/h5-34,36-39,50-51,68-69H,3-4,35,40-43H2,1-2H3/b62-38+,63-39+
InChIKeyWJNWMFPHBQMBFW-BFPTWSLLSA-N
XLogP13.52
TPSA81.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.31
LogP ≤ 513.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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-[(Z)-[9-ethyl-6-[(Z)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]carbazol-3-yl]methylideneamino]anilino)-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylpropan-2-ol
CID 91321684
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-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[4-[[4-[4-[3-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-sulfanylpropyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanylpropane-2-thiol
CID 72573029
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-[(4-ethenylphenyl)methyl]-N-[[9-ethyl-6-(9-ethylcarbazol-3-yl)carbazol-3-yl]methylideneamino]aniline
CID 155899468
1-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-3-(N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]anilino)propan-2-ol;1-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)propan-2-ol;1-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-3-(N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]anilino)propan-2-ol
CID 172936208
1-[5-(diethylamino)-2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenoxy]-3-(N-[(E)-[6-[(E)-[[3-[5-(diethylamino)-2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenoxy]-2-hydroxypropyl]-phenylhydrazinylidene]methyl]-9-ethylcarbazol-3-yl]methylideneamino]anilino)propan-2-ol
CID 58803551
N-ethyl-N-[(9-methylcarbazol-3-yl)methylideneamino]aniline
CID 58681613
1-(N-[(E)-[4-(N-[4-[(E)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]phenyl]anilino)phenyl]methylideneamino]anilino)-3-(3-methylsulfanylphenyl)sulfanylpropan-2-ol
CID 59809406
N,N'-bis[(E)-(9-butylcarbazol-3-yl)methylideneamino]-N,N'-diphenylhexane-1,6-diamine
CID 20734223
N-[(E)-(9-ethyl-6-methylcarbazol-3-yl)methylideneamino]-N-phenylaniline
CID 20650346

Frequently Asked Questions

What is the IUPAC name of 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[[4-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylphenyl]methyl]phenyl]sulfanylpropan-2-ol?
The IUPAC name of 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[[4-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylphenyl]methyl]phenyl]sulfanylpropan-2-ol (CID 15509279) is 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[[4-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylphenyl]methyl]phenyl]sulfanylpropan-2-ol.
What is the SMILES notation for 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[[4-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylphenyl]methyl]phenyl]sulfanylpropan-2-ol?
The canonical SMILES for 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[[4-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylphenyl]methyl]phenyl]sulfanylpropan-2-ol is CCn1c2ccccc2c2cc(/C=N/N(CC(O)CSc3ccc(Cc4ccc(SCC(O)CN(/N=C/c5ccc6c(c5)c5ccccc5n6CC)c5ccccc5)cc4)cc3)c3ccccc3)ccc21.
What is the InChIKey of 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[[4-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylphenyl]methyl]phenyl]sulfanylpropan-2-ol?
The InChIKey is WJNWMFPHBQMBFW-BFPTWSLLSA-N. The full InChI is InChI=1S/C61H58N6O2S2/c1-3-64-58-21-13-11-19-54(58)56-36-46(27-33-60(56)64)38-62-66(48-15-7-5-8-16-48)40-50(68)42-70-52-29-23-44(24-30-52)35-45-25-31-53(32-26-45)71-43-51(69)41-67(49-17-9-6-10-18-49)63-39-47-28-34-61-57(37-47)55-20-12-14-22-59(55)65(61)4-2/h5-34,36-39,50-51,68-69H,3-4,35,40-43H2,1-2H3/b62-38+,63-39+.
What are the key properties of 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[[4-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylphenyl]methyl]phenyl]sulfanylpropan-2-ol?
1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[[4-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylphenyl]methyl]phenyl]sulfanylpropan-2-ol has a molecular weight of 971.31 g/mol, XLogP of 13.52, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[[4-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylphenyl]methyl]phenyl]sulfanylpropan-2-ol is sourced from PubChem (CID 15509279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).