[(E)-1-[4-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6-[4-[4-[4-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutylsulfanyl]benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate

C70H60N6O10S2 — CID 59271196

IUPAC[(E)-1-[4-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6-[4-[4-[4-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutylsulfanyl]benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate
SMILESCC(=O)O/N=C(\C)c1ccc(-n2c3ccc(C(=O)c4ccc(SCCCCSc5ccc(C(=O)c6ccc7c(c6)c6cc(/C(C)=N/OC(C)=O)ccc6n7-c6ccc(/C(C)=N/OC(C)=O)cc6)cc5)cc4)cc3c3cc(/C(C)=N/OC(C)=O)ccc32)cc1
InChIInChI=1S/C70H60N6O10S2/c1-41(71-83-45(5)77)49-11-23-57(24-12-49)75-65-31-19-53(43(3)73-85-47(7)79)37-61(65)63-39-55(21-33-67(63)75)69(81)51-15-27-59(28-16-51)87-35-9-10-36-88-60-29-17-52(18-30-60)70(82)56-22-34-68-64(40-56)62-38-54(44(4)74-86-48(8)80)20-32-66(62)76(68)58-25-13-50(14-26-58)42(2)72-84-46(6)78/h11-34,37-40H,9-10,35-36H2,1-8H3/b71-41+,72-42+,73-43+,74-44+
InChIKeyJPTQUBHYJKEDHL-QVLZOBQASA-N
MW1209.42 g/mol
LogP15.16
Rot. Bonds21

About [(E)-1-[4-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6-[4-[4-[4-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutylsulfanyl]benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate

[(E)-1-[4-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6-[4-[4-[4-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutylsulfanyl]benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate (PubChem CID 59271196) has the molecular formula C70H60N6O10S2 and a molecular weight of 1209.42 g/mol. Its IUPAC name is [(E)-1-[4-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6-[4-[4-[4-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutylsulfanyl]benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-[4-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6-[4-[4-[4-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutylsulfanyl]benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate
PubChem CID59271196
Molecular FormulaC70H60N6O10S2
Molecular Weight1209.42 g/mol
Exact Mass1208.38
IUPAC Name[(E)-1-[4-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6-[4-[4-[4-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutylsulfanyl]benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate
SMILESCC(=O)O/N=C(\C)c1ccc(-n2c3ccc(C(=O)c4ccc(SCCCCSc5ccc(C(=O)c6ccc7c(c6)c6cc(/C(C)=N/OC(C)=O)ccc6n7-c6ccc(/C(C)=N/OC(C)=O)cc6)cc5)cc4)cc3c3cc(/C(C)=N/OC(C)=O)ccc32)cc1
InChIInChI=1S/C70H60N6O10S2/c1-41(71-83-45(5)77)49-11-23-57(24-12-49)75-65-31-19-53(43(3)73-85-47(7)79)37-61(65)63-39-55(21-33-67(63)75)69(81)51-15-27-59(28-16-51)87-35-9-10-36-88-60-29-17-52(18-30-60)70(82)56-22-34-68-64(40-56)62-38-54(44(4)74-86-48(8)80)20-32-66(62)76(68)58-25-13-50(14-26-58)42(2)72-84-46(6)78/h11-34,37-40H,9-10,35-36H2,1-8H3/b71-41+,72-42+,73-43+,74-44+
InChIKeyJPTQUBHYJKEDHL-QVLZOBQASA-N
XLogP15.16
TPSA198.64 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001209.42
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-1-[4-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6-[4-[4-[4-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutylsulfanyl]benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate with MolForge

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Related Compounds

ethyl 4-[6-[4-[4-[4-[6-(N-acetyloxy-C-heptylcarbonimidoyl)-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutoxy]benzoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazol-3-yl]-4-acetyloxyiminobutanoate
CID 59271174
[(E)-1-[4-[3-[(E)-N-acetyloxy-C-heptylcarbonimidoyl]-6-(4-sulfanylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate
CID 173498317
[1-[4-[3-acetyl-6-[4-(furan-2-ylmethoxy)benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate
CID 142702125
[1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-(4-carbazol-9-ylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate
CID 58289415
[(E)-1-[4-[3-[(Z)-N-acetyloxy-C-[(9Z)-9-acetyloxyimino-9-[9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-6-(thiophene-2-carbonyl)carbazol-3-yl]nonyl]carbonimidoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate
CID 59271180
[1-[6-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzoyl]-9-(4-octanoylphenyl)carbazol-3-yl]ethylideneamino] acetate
CID 172835723
[(E)-1-[6-(2-methylbenzoyl)-9-(4-nitrophenyl)carbazol-3-yl]ethylideneamino] acetate
CID 162463758
[[1-oxo-1-[9-[4-(4-phenylbenzoyl)phenyl]carbazol-3-yl]propan-2-ylidene]amino] acetate
CID 167275551
[(Z)-1-[4-[3-[3-[acetyl(acetyloxy)amino]propanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate
CID 172985608
[[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate
CID 76562867
[1-[4-[3-[(E)-C-[2-[acetyl(acetyloxy)amino]propyl]-N-acetyloxycarbonimidoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate
CID 59349774
[[1-[6-[4-(3,5-dimethylmorpholin-4-yl)benzoyl]-9-ethylcarbazol-3-yl]-1-oxo-4-phenylsulfanylbutan-2-ylidene]amino] acetate
CID 76562873

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[4-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6-[4-[4-[4-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutylsulfanyl]benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate?
The IUPAC name of [(E)-1-[4-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6-[4-[4-[4-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutylsulfanyl]benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate (CID 59271196) is [(E)-1-[4-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6-[4-[4-[4-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutylsulfanyl]benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate.
What is the SMILES notation for [(E)-1-[4-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6-[4-[4-[4-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutylsulfanyl]benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate?
The canonical SMILES for [(E)-1-[4-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6-[4-[4-[4-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutylsulfanyl]benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate is CC(=O)O/N=C(\C)c1ccc(-n2c3ccc(C(=O)c4ccc(SCCCCSc5ccc(C(=O)c6ccc7c(c6)c6cc(/C(C)=N/OC(C)=O)ccc6n7-c6ccc(/C(C)=N/OC(C)=O)cc6)cc5)cc4)cc3c3cc(/C(C)=N/OC(C)=O)ccc32)cc1.
What is the InChIKey of [(E)-1-[4-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6-[4-[4-[4-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutylsulfanyl]benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate?
The InChIKey is JPTQUBHYJKEDHL-QVLZOBQASA-N. The full InChI is InChI=1S/C70H60N6O10S2/c1-41(71-83-45(5)77)49-11-23-57(24-12-49)75-65-31-19-53(43(3)73-85-47(7)79)37-61(65)63-39-55(21-33-67(63)75)69(81)51-15-27-59(28-16-51)87-35-9-10-36-88-60-29-17-52(18-30-60)70(82)56-22-34-68-64(40-56)62-38-54(44(4)74-86-48(8)80)20-32-66(62)76(68)58-25-13-50(14-26-58)42(2)72-84-46(6)78/h11-34,37-40H,9-10,35-36H2,1-8H3/b71-41+,72-42+,73-43+,74-44+.
What are the key properties of [(E)-1-[4-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6-[4-[4-[4-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutylsulfanyl]benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate?
[(E)-1-[4-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6-[4-[4-[4-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutylsulfanyl]benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate has a molecular weight of 1209.42 g/mol, XLogP of 15.16, 21 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[4-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6-[4-[4-[4-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutylsulfanyl]benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate is sourced from PubChem (CID 59271196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).