[(E)-[[(7E,8E)-9-(2-ethylhexyl)-7,8-di(ethylidene)-6-(2-methylbenzoyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate

C47H46F4N2O4S — CID 172947327

IUPAC[(E)-[[(7E,8E)-9-(2-ethylhexyl)-7,8-di(ethylidene)-6-(2-methylbenzoyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
SMILESC/C=c1/c(C(=O)c2ccccc2C)cc2c3cc(/C(=N\OC(=O)c4cccs4)c4ccccc4OCC(F)(F)C(F)F)ccc3n(CC(CC)CCCC)c2/c1=C/C
InChIInChI=1S/C47H46F4N2O4S/c1-6-10-17-30(7-2)27-53-39-23-22-31(25-36(39)37-26-38(32(8-3)33(9-4)43(37)53)44(54)34-18-12-11-16-29(34)5)42(52-57-45(55)41-21-15-24-58-41)35-19-13-14-20-40(35)56-28-47(50,51)46(48)49/h8-9,11-16,18-26,30,46H,6-7,10,17,27-28H2,1-5H3/b32-8+,33-9+,52-42+
InChIKeyDLTBRZTYDJKWGG-GVCDTFORSA-N
MW810.95 g/mol
LogP11.10
Rot. Bonds16

About [(E)-[[(7E,8E)-9-(2-ethylhexyl)-7,8-di(ethylidene)-6-(2-methylbenzoyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate

[(E)-[[(7E,8E)-9-(2-ethylhexyl)-7,8-di(ethylidene)-6-(2-methylbenzoyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate (PubChem CID 172947327) has the molecular formula C47H46F4N2O4S and a molecular weight of 810.95 g/mol. Its IUPAC name is [(E)-[[(7E,8E)-9-(2-ethylhexyl)-7,8-di(ethylidene)-6-(2-methylbenzoyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(E)-[[(7E,8E)-9-(2-ethylhexyl)-7,8-di(ethylidene)-6-(2-methylbenzoyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
PubChem CID172947327
Molecular FormulaC47H46F4N2O4S
Molecular Weight810.95 g/mol
Exact Mass810.31
IUPAC Name[(E)-[[(7E,8E)-9-(2-ethylhexyl)-7,8-di(ethylidene)-6-(2-methylbenzoyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
SMILESC/C=c1/c(C(=O)c2ccccc2C)cc2c3cc(/C(=N\OC(=O)c4cccs4)c4ccccc4OCC(F)(F)C(F)F)ccc3n(CC(CC)CCCC)c2/c1=C/C
InChIInChI=1S/C47H46F4N2O4S/c1-6-10-17-30(7-2)27-53-39-23-22-31(25-36(39)37-26-38(32(8-3)33(9-4)43(37)53)44(54)34-18-12-11-16-29(34)5)42(52-57-45(55)41-21-15-24-58-41)35-19-13-14-20-40(35)56-28-47(50,51)46(48)49/h8-9,11-16,18-26,30,46H,6-7,10,17,27-28H2,1-5H3/b32-8+,33-9+,52-42+
InChIKeyDLTBRZTYDJKWGG-GVCDTFORSA-N
XLogP11.10
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.95
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-[9-ethyl-6-[4-[2-(oxolan-2-yl)ethoxy]-2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethylideneamino] propanoate
CID 59012251
2-Phenoxymethyl-1-(4-trifluoromethylsulfanyl-benzyl)-1H-indole-5-carboxylic acid methyl ester
CID 68463737
[1-[9-Ethyl-6-[4-[2-(oxolan-2-yl)ethoxy]-2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethylideneamino] propanoate
CID 72489479
[(Z)-[[11-(2-ethylhexyl)-5-(2,3,5,6-tetramethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
CID 87281126
[(Z)-[[11-(2-ethylhexyl)-5-(2,3,4,5,6-pentamethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
CID 87281129
[(E)-[[5-(2,6-dimethylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
CID 87281135
[(E)-[[11-(oxolan-2-ylmethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
CID 87281140
[(Z)-[[12-(2-ethylhexyl)-20-(2,4,6-trimethylbenzoyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
CID 87281142
[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
CID 87281148
[(E)-[[6-[4-[(2-chloro-2,5-dimethyl-1,3-dithiolan-4-yl)methoxy]-2-fluorobenzoyl]-9-ethylcarbazol-3-yl]-phenylmethylidene]amino] acetate
CID 88046222
[(E)-1-[9-ethyl-6-[4-[2-(oxolan-2-yl)ethoxy]-2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethylideneamino] acetate
CID 88046443
[(E)-[[9-ethyl-6-[2-fluoro-4-(thiolan-2-ylmethoxy)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate
CID 88046445

Frequently Asked Questions

What is the IUPAC name of [(E)-[[(7E,8E)-9-(2-ethylhexyl)-7,8-di(ethylidene)-6-(2-methylbenzoyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate?
The IUPAC name of [(E)-[[(7E,8E)-9-(2-ethylhexyl)-7,8-di(ethylidene)-6-(2-methylbenzoyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate (CID 172947327) is [(E)-[[(7E,8E)-9-(2-ethylhexyl)-7,8-di(ethylidene)-6-(2-methylbenzoyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate.
What is the SMILES notation for [(E)-[[(7E,8E)-9-(2-ethylhexyl)-7,8-di(ethylidene)-6-(2-methylbenzoyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate?
The canonical SMILES for [(E)-[[(7E,8E)-9-(2-ethylhexyl)-7,8-di(ethylidene)-6-(2-methylbenzoyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate is C/C=c1/c(C(=O)c2ccccc2C)cc2c3cc(/C(=N\OC(=O)c4cccs4)c4ccccc4OCC(F)(F)C(F)F)ccc3n(CC(CC)CCCC)c2/c1=C/C.
What is the InChIKey of [(E)-[[(7E,8E)-9-(2-ethylhexyl)-7,8-di(ethylidene)-6-(2-methylbenzoyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate?
The InChIKey is DLTBRZTYDJKWGG-GVCDTFORSA-N. The full InChI is InChI=1S/C47H46F4N2O4S/c1-6-10-17-30(7-2)27-53-39-23-22-31(25-36(39)37-26-38(32(8-3)33(9-4)43(37)53)44(54)34-18-12-11-16-29(34)5)42(52-57-45(55)41-21-15-24-58-41)35-19-13-14-20-40(35)56-28-47(50,51)46(48)49/h8-9,11-16,18-26,30,46H,6-7,10,17,27-28H2,1-5H3/b32-8+,33-9+,52-42+.
What are the key properties of [(E)-[[(7E,8E)-9-(2-ethylhexyl)-7,8-di(ethylidene)-6-(2-methylbenzoyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate?
[(E)-[[(7E,8E)-9-(2-ethylhexyl)-7,8-di(ethylidene)-6-(2-methylbenzoyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate has a molecular weight of 810.95 g/mol, XLogP of 11.10, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[(7E,8E)-9-(2-ethylhexyl)-7,8-di(ethylidene)-6-(2-methylbenzoyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate is sourced from PubChem (CID 172947327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).