[(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

C68H60N6O10S2 — CID 59271180

IUPAC[(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
SMILESCC(=O)O/N=C(/CCCCCCCC/C(=N/OC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3cccs3)ccc1n2-c1ccc(/C(C)=N/OC(C)=O)cc1)c1ccc2c(c1)c1cc(C(=O)c3cccs3)ccc1n2-c1ccc(/C(C)=N/OC(C)=O)cc1
InChIInChI=1S/C68H60N6O10S2/c1-41(69-81-43(3)75)47-19-27-53(28-20-47)73-61-31-23-49(37-55(61)57-39-51(25-33-63(57)73)67(79)65-17-13-35-85-65)59(71-83-45(5)77)15-11-9-7-8-10-12-16-60(72-84-46(6)78)50-24-32-62-56(38-50)58-40-52(68(80)66-18-14-36-86-66)26-34-64(58)74(62)54-29-21-48(22-30-54)42(2)70-82-44(4)76/h13-14,17-40H,7-12,15-16H2,1-6H3/b69-41+,70-42+,71-59-,72-60-
InChIKeyGPXNGZJQTBXTSS-PRBHAZCJSA-N
MW1185.39 g/mol
LogP15.40
Rot. Bonds23

About [(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

[(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 (PubChem CID 59271180) has the molecular formula C68H60N6O10S2 and a molecular weight of 1185.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59271180
Molecular FormulaC68H60N6O10S2
Molecular Weight1185.39 g/mol
Exact Mass1184.38
IUPAC Name[(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
SMILESCC(=O)O/N=C(/CCCCCCCC/C(=N/OC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3cccs3)ccc1n2-c1ccc(/C(C)=N/OC(C)=O)cc1)c1ccc2c(c1)c1cc(C(=O)c3cccs3)ccc1n2-c1ccc(/C(C)=N/OC(C)=O)cc1
InChIInChI=1S/C68H60N6O10S2/c1-41(69-81-43(3)75)47-19-27-53(28-20-47)73-61-31-23-49(37-55(61)57-39-51(25-33-63(57)73)67(79)65-17-13-35-85-65)59(71-83-45(5)77)15-11-9-7-8-10-12-16-60(72-84-46(6)78)50-24-32-62-56(38-50)58-40-52(68(80)66-18-14-36-86-66)26-34-64(58)74(62)54-29-21-48(22-30-54)42(2)70-82-44(4)76/h13-14,17-40H,7-12,15-16H2,1-6H3/b69-41+,70-42+,71-59-,72-60-
InChIKeyGPXNGZJQTBXTSS-PRBHAZCJSA-N
XLogP15.40
TPSA198.64 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.39
LogP ≤ 515.40
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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O/N=C(/CCCCCCCC/C(=N/OC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3cccs3)ccc1n2-c1ccc(/C(C)=N/OC(C)=O)cc1)c1ccc2c(c1)c1cc(C(=O)c3cccs3)ccc1n2-c1ccc(/C(C)=N/OC(C)=O)cc1.
What is the InChIKey of [(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?
The InChIKey is GPXNGZJQTBXTSS-PRBHAZCJSA-N. The full InChI is InChI=1S/C68H60N6O10S2/c1-41(69-81-43(3)75)47-19-27-53(28-20-47)73-61-31-23-49(37-55(61)57-39-51(25-33-63(57)73)67(79)65-17-13-35-85-65)59(71-83-45(5)77)15-11-9-7-8-10-12-16-60(72-84-46(6)78)50-24-32-62-56(38-50)58-40-52(68(80)66-18-14-36-86-66)26-34-64(58)74(62)54-29-21-48(22-30-54)42(2)70-82-44(4)76/h13-14,17-40H,7-12,15-16H2,1-6H3/b69-41+,70-42+,71-59-,72-60-.
What are the key properties of [(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?
[(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 has a molecular weight of 1185.39 g/mol, XLogP of 15.40, 23 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59271180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).