[9-ethyl-6-[(E)-C-[2-[6-[2-[(E)-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-methoxycarbonimidoyl]phenoxy]-2,2,5,5-tetrafluorohexoxy]phenyl]-N-methoxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone

C70H66F4N4O6 — CID 118629543

IUPAC[9-ethyl-6-[(E)-C-[2-[6-[2-[(E)-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-methoxycarbonimidoyl]phenoxy]-2,2,5,5-tetrafluorohexoxy]phenyl]-N-methoxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone
SMILESCCn1c2ccc(C(=O)c3c(C)cc(C)cc3C)cc2c2cc(/C(=N\OC)c3ccccc3OCC(F)(F)CCC(F)(F)COc3ccccc3/C(=N/OC)c3ccc4c(c3)c3cc(C(=O)c5c(C)cc(C)cc5C)ccc3n4CC)ccc21
InChIInChI=1S/C70H66F4N4O6/c1-11-77-57-25-21-47(35-53(57)55-37-49(23-27-59(55)77)67(79)63-43(5)31-41(3)32-44(63)6)65(75-81-9)51-17-13-15-19-61(51)83-39-69(71,72)29-30-70(73,74)40-84-62-20-16-14-18-52(62)66(76-82-10)48-22-26-58-54(36-48)56-38-50(24-28-60(56)78(58)12-2)68(80)64-45(7)33-42(4)34-46(64)8/h13-28,31-38H,11-12,29-30,39-40H2,1-10H3/b75-65+,76-66+
InChIKeyTUAQQAMRHNYCOV-NPXPTDJRSA-N
MW1135.31 g/mol
LogP16.56
Rot. Bonds21

About [9-ethyl-6-[(E)-C-[2-[6-[2-[(E)-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-methoxycarbonimidoyl]phenoxy]-2,2,5,5-tetrafluorohexoxy]phenyl]-N-methoxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone

[9-ethyl-6-[(E)-C-[2-[6-[2-[(E)-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-methoxycarbonimidoyl]phenoxy]-2,2,5,5-tetrafluorohexoxy]phenyl]-N-methoxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 118629543) has the molecular formula C70H66F4N4O6 and a molecular weight of 1135.31 g/mol. Its IUPAC name is [9-ethyl-6-[(E)-C-[2-[6-[2-[(E)-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-methoxycarbonimidoyl]phenoxy]-2,2,5,5-tetrafluorohexoxy]phenyl]-N-methoxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name[9-ethyl-6-[(E)-C-[2-[6-[2-[(E)-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-methoxycarbonimidoyl]phenoxy]-2,2,5,5-tetrafluorohexoxy]phenyl]-N-methoxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone
PubChem CID118629543
Molecular FormulaC70H66F4N4O6
Molecular Weight1135.31 g/mol
Exact Mass1134.49
IUPAC Name[9-ethyl-6-[(E)-C-[2-[6-[2-[(E)-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-methoxycarbonimidoyl]phenoxy]-2,2,5,5-tetrafluorohexoxy]phenyl]-N-methoxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone
SMILESCCn1c2ccc(C(=O)c3c(C)cc(C)cc3C)cc2c2cc(/C(=N\OC)c3ccccc3OCC(F)(F)CCC(F)(F)COc3ccccc3/C(=N/OC)c3ccc4c(c3)c3cc(C(=O)c5c(C)cc(C)cc5C)ccc3n4CC)ccc21
InChIInChI=1S/C70H66F4N4O6/c1-11-77-57-25-21-47(35-53(57)55-37-49(23-27-59(55)77)67(79)63-43(5)31-41(3)32-44(63)6)65(75-81-9)51-17-13-15-19-61(51)83-39-69(71,72)29-30-70(73,74)40-84-62-20-16-14-18-52(62)66(76-82-10)48-22-26-58-54(36-48)56-38-50(24-28-60(56)78(58)12-2)68(80)64-45(7)33-42(4)34-46(64)8/h13-28,31-38H,11-12,29-30,39-40H2,1-10H3/b75-65+,76-66+
InChIKeyTUAQQAMRHNYCOV-NPXPTDJRSA-N
XLogP16.56
TPSA105.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.31
LogP ≤ 516.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 [9-ethyl-6-[(E)-C-[2-[6-[2-[(E)-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-methoxycarbonimidoyl]phenoxy]-2,2,5,5-tetrafluorohexoxy]phenyl]-N-methoxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of [9-ethyl-6-[(E)-C-[2-[6-[2-[(E)-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-methoxycarbonimidoyl]phenoxy]-2,2,5,5-tetrafluorohexoxy]phenyl]-N-methoxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone (CID 118629543) is [9-ethyl-6-[(E)-C-[2-[6-[2-[(E)-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-methoxycarbonimidoyl]phenoxy]-2,2,5,5-tetrafluorohexoxy]phenyl]-N-methoxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for [9-ethyl-6-[(E)-C-[2-[6-[2-[(E)-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-methoxycarbonimidoyl]phenoxy]-2,2,5,5-tetrafluorohexoxy]phenyl]-N-methoxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for [9-ethyl-6-[(E)-C-[2-[6-[2-[(E)-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-methoxycarbonimidoyl]phenoxy]-2,2,5,5-tetrafluorohexoxy]phenyl]-N-methoxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone is CCn1c2ccc(C(=O)c3c(C)cc(C)cc3C)cc2c2cc(/C(=N\OC)c3ccccc3OCC(F)(F)CCC(F)(F)COc3ccccc3/C(=N/OC)c3ccc4c(c3)c3cc(C(=O)c5c(C)cc(C)cc5C)ccc3n4CC)ccc21.
What is the InChIKey of [9-ethyl-6-[(E)-C-[2-[6-[2-[(E)-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-methoxycarbonimidoyl]phenoxy]-2,2,5,5-tetrafluorohexoxy]phenyl]-N-methoxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone?
The InChIKey is TUAQQAMRHNYCOV-NPXPTDJRSA-N. The full InChI is InChI=1S/C70H66F4N4O6/c1-11-77-57-25-21-47(35-53(57)55-37-49(23-27-59(55)77)67(79)63-43(5)31-41(3)32-44(63)6)65(75-81-9)51-17-13-15-19-61(51)83-39-69(71,72)29-30-70(73,74)40-84-62-20-16-14-18-52(62)66(76-82-10)48-22-26-58-54(36-48)56-38-50(24-28-60(56)78(58)12-2)68(80)64-45(7)33-42(4)34-46(64)8/h13-28,31-38H,11-12,29-30,39-40H2,1-10H3/b75-65+,76-66+.
What are the key properties of [9-ethyl-6-[(E)-C-[2-[6-[2-[(E)-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-methoxycarbonimidoyl]phenoxy]-2,2,5,5-tetrafluorohexoxy]phenyl]-N-methoxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone?
[9-ethyl-6-[(E)-C-[2-[6-[2-[(E)-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-methoxycarbonimidoyl]phenoxy]-2,2,5,5-tetrafluorohexoxy]phenyl]-N-methoxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 1135.31 g/mol, XLogP of 16.56, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [9-ethyl-6-[(E)-C-[2-[6-[2-[(E)-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]-N-methoxycarbonimidoyl]phenoxy]-2,2,5,5-tetrafluorohexoxy]phenyl]-N-methoxycarbonimidoyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 118629543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).