[1-[9-[4-[(Z)-N-acetyloxy-C-[(7Z)-7-acetyloxyimino-7-[4-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-(4-carbazol-9-ylbenzoyl)carbazol-9-yl]phenyl]heptyl]carbonimidoyl]phenyl]-6-(4-carbazol-9-ylbenzoyl)carbazol-3-yl]ethylideneamino] acetate

C94H74N8O10 — CID 59271186

IUPAC[1-[9-[4-[(Z)-N-acetyloxy-C-[(7Z)-7-acetyloxyimino-7-[4-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-(4-carbazol-9-ylbenzoyl)carbazol-9-yl]phenyl]heptyl]carbonimidoyl]phenyl]-6-(4-carbazol-9-ylbenzoyl)carbazol-3-yl]ethylideneamino] acetate
SMILESCC(=O)ON=C(C)c1ccc2c(c1)c1cc(C(=O)c3ccc(-n4c5ccccc5c5ccccc54)cc3)ccc1n2-c1ccc(/C(CCCCCC/C(=N/OC(C)=O)c2ccc(-n3c4ccc(C(=O)c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4c4cc(C(C)=NOC(C)=O)ccc43)cc2)=N\OC(C)=O)cc1
InChIInChI=1S/C94H74N8O10/c1-57(95-109-59(3)103)67-37-49-89-79(53-67)81-55-69(93(107)65-33-45-73(46-34-65)99-85-25-15-11-19-75(85)76-20-12-16-26-86(76)99)39-51-91(81)101(89)71-41-29-63(30-42-71)83(97-111-61(5)105)23-9-7-8-10-24-84(98-112-62(6)106)64-31-43-72(44-32-64)102-90-50-38-68(58(2)96-110-60(4)104)54-80(90)82-56-70(40-52-92(82)102)94(108)66-35-47-74(48-36-66)100-87-27-17-13-21-77(87)78-22-14-18-28-88(78)100/h11-22,25-56H,7-10,23-24H2,1-6H3/b95-57?,96-58?,97-83-,98-84-
InChIKeyOGNCNAWIHRFUHC-JWSNIABFSA-N
MW1475.67 g/mol
LogP20.69
Rot. Bonds23

About [1-[9-[4-[(Z)-N-acetyloxy-C-[(7Z)-7-acetyloxyimino-7-[4-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-(4-carbazol-9-ylbenzoyl)carbazol-9-yl]phenyl]heptyl]carbonimidoyl]phenyl]-6-(4-carbazol-9-ylbenzoyl)carbazol-3-yl]ethylideneamino] acetate

[1-[9-[4-[(Z)-N-acetyloxy-C-[(7Z)-7-acetyloxyimino-7-[4-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-(4-carbazol-9-ylbenzoyl)carbazol-9-yl]phenyl]heptyl]carbonimidoyl]phenyl]-6-(4-carbazol-9-ylbenzoyl)carbazol-3-yl]ethylideneamino] acetate (PubChem CID 59271186) has the molecular formula C94H74N8O10 and a molecular weight of 1475.67 g/mol. Its IUPAC name is [1-[9-[4-[(Z)-N-acetyloxy-C-[(7Z)-7-acetyloxyimino-7-[4-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-(4-carbazol-9-ylbenzoyl)carbazol-9-yl]phenyl]heptyl]carbonimidoyl]phenyl]-6-(4-carbazol-9-ylbenzoyl)carbazol-3-yl]ethylideneamino] acetate.

Molecular Properties

Compound Name[1-[9-[4-[(Z)-N-acetyloxy-C-[(7Z)-7-acetyloxyimino-7-[4-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-(4-carbazol-9-ylbenzoyl)carbazol-9-yl]phenyl]heptyl]carbonimidoyl]phenyl]-6-(4-carbazol-9-ylbenzoyl)carbazol-3-yl]ethylideneamino] acetate
PubChem CID59271186
Molecular FormulaC94H74N8O10
Molecular Weight1475.67 g/mol
Exact Mass1474.55
IUPAC Name[1-[9-[4-[(Z)-N-acetyloxy-C-[(7Z)-7-acetyloxyimino-7-[4-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-(4-carbazol-9-ylbenzoyl)carbazol-9-yl]phenyl]heptyl]carbonimidoyl]phenyl]-6-(4-carbazol-9-ylbenzoyl)carbazol-3-yl]ethylideneamino] acetate
SMILESCC(=O)ON=C(C)c1ccc2c(c1)c1cc(C(=O)c3ccc(-n4c5ccccc5c5ccccc54)cc3)ccc1n2-c1ccc(/C(CCCCCC/C(=N/OC(C)=O)c2ccc(-n3c4ccc(C(=O)c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4c4cc(C(C)=NOC(C)=O)ccc43)cc2)=N\OC(C)=O)cc1
InChIInChI=1S/C94H74N8O10/c1-57(95-109-59(3)103)67-37-49-89-79(53-67)81-55-69(93(107)65-33-45-73(46-34-65)99-85-25-15-11-19-75(85)76-20-12-16-26-86(76)99)39-51-91(81)101(89)71-41-29-63(30-42-71)83(97-111-61(5)105)23-9-7-8-10-24-84(98-112-62(6)106)64-31-43-72(44-32-64)102-90-50-38-68(58(2)96-110-60(4)104)54-80(90)82-56-70(40-52-92(82)102)94(108)66-35-47-74(48-36-66)100-87-27-17-13-21-77(87)78-22-14-18-28-88(78)100/h11-22,25-56H,7-10,23-24H2,1-6H3/b95-57?,96-58?,97-83-,98-84-
InChIKeyOGNCNAWIHRFUHC-JWSNIABFSA-N
XLogP20.69
TPSA208.50 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001475.67
LogP ≤ 520.69
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'}

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Frequently Asked Questions

What is the IUPAC name of [1-[9-[4-[(Z)-N-acetyloxy-C-[(7Z)-7-acetyloxyimino-7-[4-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-(4-carbazol-9-ylbenzoyl)carbazol-9-yl]phenyl]heptyl]carbonimidoyl]phenyl]-6-(4-carbazol-9-ylbenzoyl)carbazol-3-yl]ethylideneamino] acetate?
The IUPAC name of [1-[9-[4-[(Z)-N-acetyloxy-C-[(7Z)-7-acetyloxyimino-7-[4-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-(4-carbazol-9-ylbenzoyl)carbazol-9-yl]phenyl]heptyl]carbonimidoyl]phenyl]-6-(4-carbazol-9-ylbenzoyl)carbazol-3-yl]ethylideneamino] acetate (CID 59271186) is [1-[9-[4-[(Z)-N-acetyloxy-C-[(7Z)-7-acetyloxyimino-7-[4-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-(4-carbazol-9-ylbenzoyl)carbazol-9-yl]phenyl]heptyl]carbonimidoyl]phenyl]-6-(4-carbazol-9-ylbenzoyl)carbazol-3-yl]ethylideneamino] acetate.
What is the SMILES notation for [1-[9-[4-[(Z)-N-acetyloxy-C-[(7Z)-7-acetyloxyimino-7-[4-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-(4-carbazol-9-ylbenzoyl)carbazol-9-yl]phenyl]heptyl]carbonimidoyl]phenyl]-6-(4-carbazol-9-ylbenzoyl)carbazol-3-yl]ethylideneamino] acetate?
The canonical SMILES for [1-[9-[4-[(Z)-N-acetyloxy-C-[(7Z)-7-acetyloxyimino-7-[4-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-(4-carbazol-9-ylbenzoyl)carbazol-9-yl]phenyl]heptyl]carbonimidoyl]phenyl]-6-(4-carbazol-9-ylbenzoyl)carbazol-3-yl]ethylideneamino] acetate is CC(=O)ON=C(C)c1ccc2c(c1)c1cc(C(=O)c3ccc(-n4c5ccccc5c5ccccc54)cc3)ccc1n2-c1ccc(/C(CCCCCC/C(=N/OC(C)=O)c2ccc(-n3c4ccc(C(=O)c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4c4cc(C(C)=NOC(C)=O)ccc43)cc2)=N\OC(C)=O)cc1.
What is the InChIKey of [1-[9-[4-[(Z)-N-acetyloxy-C-[(7Z)-7-acetyloxyimino-7-[4-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-(4-carbazol-9-ylbenzoyl)carbazol-9-yl]phenyl]heptyl]carbonimidoyl]phenyl]-6-(4-carbazol-9-ylbenzoyl)carbazol-3-yl]ethylideneamino] acetate?
The InChIKey is OGNCNAWIHRFUHC-JWSNIABFSA-N. The full InChI is InChI=1S/C94H74N8O10/c1-57(95-109-59(3)103)67-37-49-89-79(53-67)81-55-69(93(107)65-33-45-73(46-34-65)99-85-25-15-11-19-75(85)76-20-12-16-26-86(76)99)39-51-91(81)101(89)71-41-29-63(30-42-71)83(97-111-61(5)105)23-9-7-8-10-24-84(98-112-62(6)106)64-31-43-72(44-32-64)102-90-50-38-68(58(2)96-110-60(4)104)54-80(90)82-56-70(40-52-92(82)102)94(108)66-35-47-74(48-36-66)100-87-27-17-13-21-77(87)78-22-14-18-28-88(78)100/h11-22,25-56H,7-10,23-24H2,1-6H3/b95-57?,96-58?,97-83-,98-84-.
What are the key properties of [1-[9-[4-[(Z)-N-acetyloxy-C-[(7Z)-7-acetyloxyimino-7-[4-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-(4-carbazol-9-ylbenzoyl)carbazol-9-yl]phenyl]heptyl]carbonimidoyl]phenyl]-6-(4-carbazol-9-ylbenzoyl)carbazol-3-yl]ethylideneamino] acetate?
[1-[9-[4-[(Z)-N-acetyloxy-C-[(7Z)-7-acetyloxyimino-7-[4-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-(4-carbazol-9-ylbenzoyl)carbazol-9-yl]phenyl]heptyl]carbonimidoyl]phenyl]-6-(4-carbazol-9-ylbenzoyl)carbazol-3-yl]ethylideneamino] acetate has a molecular weight of 1475.67 g/mol, XLogP of 20.69, 23 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[9-[4-[(Z)-N-acetyloxy-C-[(7Z)-7-acetyloxyimino-7-[4-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-(4-carbazol-9-ylbenzoyl)carbazol-9-yl]phenyl]heptyl]carbonimidoyl]phenyl]-6-(4-carbazol-9-ylbenzoyl)carbazol-3-yl]ethylideneamino] acetate is sourced from PubChem (CID 59271186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).