[[[4-[6-[4-[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 123500880

IUPAC[[[4-[6-[4-[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)c3ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc4ccc(C(=NOC(C)=O)c5ccc6c(c5)c5cc(C(=O)c7c(C)cc(C)cc7C)ccc5n6CC)cc4)cc3)ccc21
InChIInChI=1S/C72H62F8N4O8/c1-11-83-59-25-17-49(33-55(59)57-35-51(19-27-61(57)83)67(87)63-41(5)29-39(3)30-42(63)6)65(81-91-45(9)85)47-13-21-53(22-14-47)89-37-69(73,74)71(77,78)72(79,80)70(75,76)38-90-54-23-15-48(16-24-54)66(82-92-46(10)86)50-18-26-60-56(34-50)58-36-52(20-28-62(58)84(60)12-2)68(88)64-43(7)31-40(4)32-44(64)8/h13-36H,11-12,37-38H2,1-10H3
InChIKeyYTQLOERWKSEKGX-UHFFFAOYSA-N
MW1263.29 g/mol
LogP16.88
Rot. Bonds21

About [[[4-[6-[4-[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

[[[4-[6-[4-[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 123500880) has the molecular formula C72H62F8N4O8 and a molecular weight of 1263.29 g/mol. Its IUPAC name is [[[4-[6-[4-[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[[[4-[6-[4-[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 CID123500880
Molecular FormulaC72H62F8N4O8
Molecular Weight1263.29 g/mol
Exact Mass1262.44
IUPAC Name[[[4-[6-[4-[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)c3ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc4ccc(C(=NOC(C)=O)c5ccc6c(c5)c5cc(C(=O)c7c(C)cc(C)cc7C)ccc5n6CC)cc4)cc3)ccc21
InChIInChI=1S/C72H62F8N4O8/c1-11-83-59-25-17-49(33-55(59)57-35-51(19-27-61(57)83)67(87)63-41(5)29-39(3)30-42(63)6)65(81-91-45(9)85)47-13-21-53(22-14-47)89-37-69(73,74)71(77,78)72(79,80)70(75,76)38-90-54-23-15-48(16-24-54)66(82-92-46(10)86)50-18-26-60-56(34-50)58-36-52(20-28-62(58)84(60)12-2)68(88)64-43(7)31-40(4)32-44(64)8/h13-36H,11-12,37-38H2,1-10H3
InChIKeyYTQLOERWKSEKGX-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 [[[4-[6-[4-[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 [[[4-[6-[4-[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 [[[4-[6-[4-[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 123500880) is [[[4-[6-[4-[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 [[[4-[6-[4-[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 [[[4-[6-[4-[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)c3ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc4ccc(C(=NOC(C)=O)c5ccc6c(c5)c5cc(C(=O)c7c(C)cc(C)cc7C)ccc5n6CC)cc4)cc3)ccc21.
What is the InChIKey of [[[4-[6-[4-[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 YTQLOERWKSEKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H62F8N4O8/c1-11-83-59-25-17-49(33-55(59)57-35-51(19-27-61(57)83)67(87)63-41(5)29-39(3)30-42(63)6)65(81-91-45(9)85)47-13-21-53(22-14-47)89-37-69(73,74)71(77,78)72(79,80)70(75,76)38-90-54-23-15-48(16-24-54)66(82-92-46(10)86)50-18-26-60-56(34-50)58-36-52(20-28-62(58)84(60)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 [[[4-[6-[4-[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?
[[[4-[6-[4-[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 [[[4-[6-[4-[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 123500880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).