[[[2-[6-[2-[N-acetyloxy-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methylidene]amino] acetate

C72H62F8N4O8 — CID 123768304

IUPAC[[[2-[6-[2-[N-acetyloxy-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methylidene]amino] acetate
SMILESCCn1c2ccc(C(=O)c3c(C)cc(C)cc3C)cc2c2cc(C(=NOC(C)=O)c3ccccc3OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc3ccccc3C(=NOC(C)=O)c3ccc4c(c3)c3cc(C(=O)c5c(C)cc(C)cc5C)ccc3n4CC)ccc21
InChIInChI=1S/C72H62F8N4O8/c1-11-83-57-25-21-47(33-53(57)55-35-49(23-27-59(55)83)67(87)63-41(5)29-39(3)30-42(63)6)65(81-91-45(9)85)51-17-13-15-19-61(51)89-37-69(73,74)71(77,78)72(79,80)70(75,76)38-90-62-20-16-14-18-52(62)66(82-92-46(10)86)48-22-26-58-54(34-48)56-36-50(24-28-60(56)84(58)12-2)68(88)64-43(7)31-40(4)32-44(64)8/h13-36H,11-12,37-38H2,1-10H3
InChIKeyZTELLVXEWAPSMN-UHFFFAOYSA-N
MW1263.29 g/mol
LogP16.88
Rot. Bonds21

About [[[2-[6-[2-[N-acetyloxy-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methylidene]amino] acetate

[[[2-[6-[2-[N-acetyloxy-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methylidene]amino] acetate (PubChem CID 123768304) has the molecular formula C72H62F8N4O8 and a molecular weight of 1263.29 g/mol. Its IUPAC name is [[[2-[6-[2-[N-acetyloxy-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methylidene]amino] acetate.

Molecular Properties

Compound Name[[[2-[6-[2-[N-acetyloxy-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methylidene]amino] acetate
PubChem CID123768304
Molecular FormulaC72H62F8N4O8
Molecular Weight1263.29 g/mol
Exact Mass1262.44
IUPAC Name[[[2-[6-[2-[N-acetyloxy-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methylidene]amino] acetate
SMILESCCn1c2ccc(C(=O)c3c(C)cc(C)cc3C)cc2c2cc(C(=NOC(C)=O)c3ccccc3OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc3ccccc3C(=NOC(C)=O)c3ccc4c(c3)c3cc(C(=O)c5c(C)cc(C)cc5C)ccc3n4CC)ccc21
InChIInChI=1S/C72H62F8N4O8/c1-11-83-57-25-21-47(33-53(57)55-35-49(23-27-59(55)83)67(87)63-41(5)29-39(3)30-42(63)6)65(81-91-45(9)85)51-17-13-15-19-61(51)89-37-69(73,74)71(77,78)72(79,80)70(75,76)38-90-62-20-16-14-18-52(62)66(82-92-46(10)86)48-22-26-58-54(34-48)56-36-50(24-28-60(56)84(58)12-2)68(88)64-43(7)31-40(4)32-44(64)8/h13-36H,11-12,37-38H2,1-10H3
InChIKeyZTELLVXEWAPSMN-UHFFFAOYSA-N
XLogP16.88
TPSA139.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001263.29
LogP ≤ 516.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze [[[2-[6-[2-[N-acetyloxy-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methylidene]amino] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[[2-[6-[2-[N-acetyloxy-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methylidene]amino] acetate?
The IUPAC name of [[[2-[6-[2-[N-acetyloxy-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methylidene]amino] acetate (CID 123768304) is [[[2-[6-[2-[N-acetyloxy-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methylidene]amino] acetate.
What is the SMILES notation for [[[2-[6-[2-[N-acetyloxy-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methylidene]amino] acetate?
The canonical SMILES for [[[2-[6-[2-[N-acetyloxy-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methylidene]amino] acetate is CCn1c2ccc(C(=O)c3c(C)cc(C)cc3C)cc2c2cc(C(=NOC(C)=O)c3ccccc3OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc3ccccc3C(=NOC(C)=O)c3ccc4c(c3)c3cc(C(=O)c5c(C)cc(C)cc5C)ccc3n4CC)ccc21.
What is the InChIKey of [[[2-[6-[2-[N-acetyloxy-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methylidene]amino] acetate?
The InChIKey is ZTELLVXEWAPSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H62F8N4O8/c1-11-83-57-25-21-47(33-53(57)55-35-49(23-27-59(55)83)67(87)63-41(5)29-39(3)30-42(63)6)65(81-91-45(9)85)51-17-13-15-19-61(51)89-37-69(73,74)71(77,78)72(79,80)70(75,76)38-90-62-20-16-14-18-52(62)66(82-92-46(10)86)48-22-26-58-54(34-48)56-36-50(24-28-60(56)84(58)12-2)68(88)64-43(7)31-40(4)32-44(64)8/h13-36H,11-12,37-38H2,1-10H3.
What are the key properties of [[[2-[6-[2-[N-acetyloxy-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methylidene]amino] acetate?
[[[2-[6-[2-[N-acetyloxy-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methylidene]amino] acetate has a molecular weight of 1263.29 g/mol, XLogP of 16.88, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[[2-[6-[2-[N-acetyloxy-C-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[9-ethyl-6-(2,4,6-trimethylbenzoyl)carbazol-3-yl]methylidene]amino] acetate is sourced from PubChem (CID 123768304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).