4-[(4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-2-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoyl]oxybutyl (4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-1-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoate

C82H68N6O14S2 — CID 59271202

IUPAC4-[(4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-2-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoyl]oxybutyl (4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-1-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoate
SMILESCC(=O)ON=C1CC(C)c2cc3c(cc21)c1cc(C(=O)c2cccs2)ccc1n3-c1ccc(/C(CCC(=O)OCCCCOC(=O)CC/C(=N\OC(C)=O)c2ccc(-n3c4ccc(C(=O)c5cccs5)cc4c4cc5c(cc43)CC(C)C5=NOC(C)=O)c3ccccc23)=N/OC(C)=O)c2ccccc12
InChIInChI=1S/C82H68N6O14S2/c1-45-38-69(85-101-49(5)91)62-43-66-64-40-52(82(96)77-20-14-36-104-77)22-28-73(64)88(75(66)44-60(45)62)71-30-24-57(55-16-8-10-18-59(55)71)68(84-100-48(4)90)26-32-79(94)98-34-12-11-33-97-78(93)31-25-67(83-99-47(3)89)56-23-29-70(58-17-9-7-15-54(56)58)87-72-27-21-51(81(95)76-19-13-35-103-76)39-63(72)65-42-61-53(41-74(65)87)37-46(2)80(61)86-102-50(6)92/h7-10,13-24,27-30,35-36,39-46H,11-12,25-26,31-34,37-38H2,1-6H3/b83-67+,84-68+,85-69?,86-80?
InChIKeyMOSZFKZBZUFXMV-SVOFWTKKSA-N
MW1425.61 g/mol
LogP16.67
Rot. Bonds23

About 4-[(4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-2-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoyl]oxybutyl (4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-1-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoate

4-[(4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-2-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoyl]oxybutyl (4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-1-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoate (PubChem CID 59271202) has the molecular formula C82H68N6O14S2 and a molecular weight of 1425.61 g/mol. Its IUPAC name is 4-[(4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-2-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoyl]oxybutyl (4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-1-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoate.

Molecular Properties

Compound Name4-[(4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-2-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoyl]oxybutyl (4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-1-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoate
PubChem CID59271202
Molecular FormulaC82H68N6O14S2
Molecular Weight1425.61 g/mol
Exact Mass1424.42
IUPAC Name4-[(4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-2-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoyl]oxybutyl (4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-1-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoate
SMILESCC(=O)ON=C1CC(C)c2cc3c(cc21)c1cc(C(=O)c2cccs2)ccc1n3-c1ccc(/C(CCC(=O)OCCCCOC(=O)CC/C(=N\OC(C)=O)c2ccc(-n3c4ccc(C(=O)c5cccs5)cc4c4cc5c(cc43)CC(C)C5=NOC(C)=O)c3ccccc23)=N/OC(C)=O)c2ccccc12
InChIInChI=1S/C82H68N6O14S2/c1-45-38-69(85-101-49(5)91)62-43-66-64-40-52(82(96)77-20-14-36-104-77)22-28-73(64)88(75(66)44-60(45)62)71-30-24-57(55-16-8-10-18-59(55)71)68(84-100-48(4)90)26-32-79(94)98-34-12-11-33-97-78(93)31-25-67(83-99-47(3)89)56-23-29-70(58-17-9-7-15-54(56)58)87-72-27-21-51(81(95)76-19-13-35-103-76)39-63(72)65-42-61-53(41-74(65)87)37-46(2)80(61)86-102-50(6)92/h7-10,13-24,27-30,35-36,39-46H,11-12,25-26,31-34,37-38H2,1-6H3/b83-67+,84-68+,85-69?,86-80?
InChIKeyMOSZFKZBZUFXMV-SVOFWTKKSA-N
XLogP16.67
TPSA251.24 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001425.61
LogP ≤ 516.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-2-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoyl]oxybutyl (4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-1-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoate?
The IUPAC name of 4-[(4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-2-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoyl]oxybutyl (4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-1-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoate (CID 59271202) is 4-[(4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-2-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoyl]oxybutyl (4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-1-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoate.
What is the SMILES notation for 4-[(4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-2-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoyl]oxybutyl (4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-1-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoate?
The canonical SMILES for 4-[(4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-2-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoyl]oxybutyl (4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-1-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoate is CC(=O)ON=C1CC(C)c2cc3c(cc21)c1cc(C(=O)c2cccs2)ccc1n3-c1ccc(/C(CCC(=O)OCCCCOC(=O)CC/C(=N\OC(C)=O)c2ccc(-n3c4ccc(C(=O)c5cccs5)cc4c4cc5c(cc43)CC(C)C5=NOC(C)=O)c3ccccc23)=N/OC(C)=O)c2ccccc12.
What is the InChIKey of 4-[(4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-2-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoyl]oxybutyl (4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-1-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoate?
The InChIKey is MOSZFKZBZUFXMV-SVOFWTKKSA-N. The full InChI is InChI=1S/C82H68N6O14S2/c1-45-38-69(85-101-49(5)91)62-43-66-64-40-52(82(96)77-20-14-36-104-77)22-28-73(64)88(75(66)44-60(45)62)71-30-24-57(55-16-8-10-18-59(55)71)68(84-100-48(4)90)26-32-79(94)98-34-12-11-33-97-78(93)31-25-67(83-99-47(3)89)56-23-29-70(58-17-9-7-15-54(56)58)87-72-27-21-51(81(95)76-19-13-35-103-76)39-63(72)65-42-61-53(41-74(65)87)37-46(2)80(61)86-102-50(6)92/h7-10,13-24,27-30,35-36,39-46H,11-12,25-26,31-34,37-38H2,1-6H3/b83-67+,84-68+,85-69?,86-80?.
What are the key properties of 4-[(4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-2-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoyl]oxybutyl (4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-1-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoate?
4-[(4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-2-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoyl]oxybutyl (4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-1-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoate has a molecular weight of 1425.61 g/mol, XLogP of 16.67, 23 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-2-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoyl]oxybutyl (4E)-4-acetyloxyimino-4-[4-[3-acetyloxyimino-1-methyl-6-(thiophene-2-carbonyl)-1,2-dihydrocyclopenta[b]carbazol-9-yl]naphthalen-1-yl]butanoate is sourced from PubChem (CID 59271202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).