[(Z)-1-[6-[5-[6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]thiophene-2-carbonyl]-9-(2-ethylhexyl)carbazol-3-yl]ethylideneamino] acetate

C54H60N4O6S — CID 167244680

IUPAC[(Z)-1-[6-[5-[6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]thiophene-2-carbonyl]-9-(2-ethylhexyl)carbazol-3-yl]ethylideneamino] acetate
SMILESCCCCC(CC)Cn1c2ccc(C(=O)c3ccc(C(=O)c4ccc5c(c4)c4cc(/C(C)=N\OC(C)=O)ccc4n5CC(CC)CCCC)s3)cc2c2cc(/C(C)=N\OC(C)=O)ccc21
InChIInChI=1S/C54H60N4O6S/c1-9-13-15-37(11-3)31-57-47-21-17-39(33(5)55-63-35(7)59)27-43(47)45-29-41(19-23-49(45)57)53(61)51-25-26-52(65-51)54(62)42-20-24-50-46(30-42)44-28-40(34(6)56-64-36(8)60)18-22-48(44)58(50)32-38(12-4)16-14-10-2/h17-30,37-38H,9-16,31-32H2,1-8H3/b55-33-,56-34-
InChIKeyHSOIEUGWOGXEDZ-UIVOUCDCSA-N
MW893.16 g/mol
LogP13.43
Rot. Bonds20

About [(Z)-1-[6-[5-[6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]thiophene-2-carbonyl]-9-(2-ethylhexyl)carbazol-3-yl]ethylideneamino] acetate

[(Z)-1-[6-[5-[6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]thiophene-2-carbonyl]-9-(2-ethylhexyl)carbazol-3-yl]ethylideneamino] acetate (PubChem CID 167244680) has the molecular formula C54H60N4O6S and a molecular weight of 893.16 g/mol. Its IUPAC name is [(Z)-1-[6-[5-[6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]thiophene-2-carbonyl]-9-(2-ethylhexyl)carbazol-3-yl]ethylideneamino] acetate.

Molecular Properties

Compound Name[(Z)-1-[6-[5-[6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]thiophene-2-carbonyl]-9-(2-ethylhexyl)carbazol-3-yl]ethylideneamino] acetate
PubChem CID167244680
Molecular FormulaC54H60N4O6S
Molecular Weight893.16 g/mol
Exact Mass892.42
IUPAC Name[(Z)-1-[6-[5-[6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]thiophene-2-carbonyl]-9-(2-ethylhexyl)carbazol-3-yl]ethylideneamino] acetate
SMILESCCCCC(CC)Cn1c2ccc(C(=O)c3ccc(C(=O)c4ccc5c(c4)c4cc(/C(C)=N\OC(C)=O)ccc4n5CC(CC)CCCC)s3)cc2c2cc(/C(C)=N\OC(C)=O)ccc21
InChIInChI=1S/C54H60N4O6S/c1-9-13-15-37(11-3)31-57-47-21-17-39(33(5)55-63-35(7)59)27-43(47)45-29-41(19-23-49(45)57)53(61)51-25-26-52(65-51)54(62)42-20-24-50-46(30-42)44-28-40(34(6)56-64-36(8)60)18-22-48(44)58(50)32-38(12-4)16-14-10-2/h17-30,37-38H,9-16,31-32H2,1-8H3/b55-33-,56-34-
InChIKeyHSOIEUGWOGXEDZ-UIVOUCDCSA-N
XLogP13.43
TPSA121.32 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.16
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(Z)-1-[6-[5-[6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]thiophene-2-carbonyl]-9-(2-ethylhexyl)carbazol-3-yl]ethylideneamino] acetate with MolForge

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Related Compounds

[(E)-[1-[9-(2-ethylhexyl)-6-(4-phenoxycarbonyloxybenzoyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate
CID 156846312
[(Z)-1-[11-(2-ethylhexyl)-5-[4-(3,3,4,4-tetrafluorobutyl)benzoyl]benzo[a]carbazol-8-yl]ethylideneamino] acetate
CID 130327058
[(E)-[1-[6-[4-(diethylamino)benzoyl]-9-(2-ethylhexyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate;formic acid
CID 156846319
[[[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-(4-fluorophenyl)methylidene]amino] acetate
CID 76678151
[4-[6-[(2E)-2-acetyloxyiminoheptanoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]phenyl] 2-phenylacetate
CID 156846277
9-(2-ethylhexyl)-3-N,3-N,6-N,6-N-tetramethylcarbazole-3,6-dicarboxamide
CID 100974240
[[1-[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-2-phenylethylidene]amino] acetate
CID 76678131
[(E)-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]ethylideneamino] acetate
CID 89111826
(2E)-1-[9-(2-ethylhexyl)-6-(4-methylbenzoyl)carbazol-3-yl]-2-methoxyiminooctan-1-one
CID 166731425
[(E)-[[9-(2-ethylhexyl)-6-nitrosocarbazol-3-yl]-[2-(2-methoxyethoxy)phenyl]methylidene]amino] acetate
CID 149228832
[(Z)-[1-[6-benzoyl-9-(2-ethylhexyl)carbazol-3-yl]-2-fluoroethylidene]amino] N,N-diethylcarbamate
CID 155359084
[(E)-[[5-[(2E)-2-acetyloxyimino-2-naphthalen-1-ylacetyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate
CID 88586932

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[6-[5-[6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]thiophene-2-carbonyl]-9-(2-ethylhexyl)carbazol-3-yl]ethylideneamino] acetate?
The IUPAC name of [(Z)-1-[6-[5-[6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]thiophene-2-carbonyl]-9-(2-ethylhexyl)carbazol-3-yl]ethylideneamino] acetate (CID 167244680) is [(Z)-1-[6-[5-[6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]thiophene-2-carbonyl]-9-(2-ethylhexyl)carbazol-3-yl]ethylideneamino] acetate.
What is the SMILES notation for [(Z)-1-[6-[5-[6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]thiophene-2-carbonyl]-9-(2-ethylhexyl)carbazol-3-yl]ethylideneamino] acetate?
The canonical SMILES for [(Z)-1-[6-[5-[6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]thiophene-2-carbonyl]-9-(2-ethylhexyl)carbazol-3-yl]ethylideneamino] acetate is CCCCC(CC)Cn1c2ccc(C(=O)c3ccc(C(=O)c4ccc5c(c4)c4cc(/C(C)=N\OC(C)=O)ccc4n5CC(CC)CCCC)s3)cc2c2cc(/C(C)=N\OC(C)=O)ccc21.
What is the InChIKey of [(Z)-1-[6-[5-[6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]thiophene-2-carbonyl]-9-(2-ethylhexyl)carbazol-3-yl]ethylideneamino] acetate?
The InChIKey is HSOIEUGWOGXEDZ-UIVOUCDCSA-N. The full InChI is InChI=1S/C54H60N4O6S/c1-9-13-15-37(11-3)31-57-47-21-17-39(33(5)55-63-35(7)59)27-43(47)45-29-41(19-23-49(45)57)53(61)51-25-26-52(65-51)54(62)42-20-24-50-46(30-42)44-28-40(34(6)56-64-36(8)60)18-22-48(44)58(50)32-38(12-4)16-14-10-2/h17-30,37-38H,9-16,31-32H2,1-8H3/b55-33-,56-34-.
What are the key properties of [(Z)-1-[6-[5-[6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]thiophene-2-carbonyl]-9-(2-ethylhexyl)carbazol-3-yl]ethylideneamino] acetate?
[(Z)-1-[6-[5-[6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]thiophene-2-carbonyl]-9-(2-ethylhexyl)carbazol-3-yl]ethylideneamino] acetate has a molecular weight of 893.16 g/mol, XLogP of 13.43, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[6-[5-[6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]thiophene-2-carbonyl]-9-(2-ethylhexyl)carbazol-3-yl]ethylideneamino] acetate is sourced from PubChem (CID 167244680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).