[[[11-[6-[8-[N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

C82H70F8N4O8 — CID 123256840

IUPAC[[[11-[6-[8-[N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCC(=O)ON=C(c1ccc2c(c1)c1cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c1n2CCCCCCn1c2ccc(C(=NOC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21)c1ccccc1OCC(F)(F)C(F)F
InChIInChI=1S/C82H70F8N4O8/c1-45-35-47(3)71(48(4)36-45)77(97)65-41-63-61-39-53(73(91-101-51(7)95)59-25-15-17-27-69(59)99-43-81(87,88)79(83)84)29-31-67(61)93(75(63)57-23-13-11-21-55(57)65)33-19-9-10-20-34-94-68-32-30-54(74(92-102-52(8)96)60-26-16-18-28-70(60)100-44-82(89,90)80(85)86)40-62(68)64-42-66(56-22-12-14-24-58(56)76(64)94)78(98)72-49(5)37-46(2)38-50(72)6/h11-18,21-32,35-42,79-80H,9-10,19-20,33-34,43-44H2,1-8H3
InChIKeyQHGDOYODANFDFZ-UHFFFAOYSA-N
MW1391.47 g/mol
LogP19.97
Rot. Bonds25

About [[[11-[6-[8-[N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

[[[11-[6-[8-[N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (PubChem CID 123256840) has the molecular formula C82H70F8N4O8 and a molecular weight of 1391.47 g/mol. Its IUPAC name is [[[11-[6-[8-[N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[[[11-[6-[8-[N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
PubChem CID123256840
Molecular FormulaC82H70F8N4O8
Molecular Weight1391.47 g/mol
Exact Mass1390.51
IUPAC Name[[[11-[6-[8-[N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCC(=O)ON=C(c1ccc2c(c1)c1cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c1n2CCCCCCn1c2ccc(C(=NOC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21)c1ccccc1OCC(F)(F)C(F)F
InChIInChI=1S/C82H70F8N4O8/c1-45-35-47(3)71(48(4)36-45)77(97)65-41-63-61-39-53(73(91-101-51(7)95)59-25-15-17-27-69(59)99-43-81(87,88)79(83)84)29-31-67(61)93(75(63)57-23-13-11-21-55(57)65)33-19-9-10-20-34-94-68-32-30-54(74(92-102-52(8)96)60-26-16-18-28-70(60)100-44-82(89,90)80(85)86)40-62(68)64-42-66(56-22-12-14-24-58(56)76(64)94)78(98)72-49(5)37-46(2)38-50(72)6/h11-18,21-32,35-42,79-80H,9-10,19-20,33-34,43-44H2,1-8H3
InChIKeyQHGDOYODANFDFZ-UHFFFAOYSA-N
XLogP19.97
TPSA139.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001391.47
LogP ≤ 519.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [[[11-[6-[8-[N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[[11-[6-[8-[N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The IUPAC name of [[[11-[6-[8-[N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (CID 123256840) is [[[11-[6-[8-[N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.
What is the SMILES notation for [[[11-[6-[8-[N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The canonical SMILES for [[[11-[6-[8-[N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is CC(=O)ON=C(c1ccc2c(c1)c1cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c1n2CCCCCCn1c2ccc(C(=NOC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21)c1ccccc1OCC(F)(F)C(F)F.
What is the InChIKey of [[[11-[6-[8-[N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The InChIKey is QHGDOYODANFDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H70F8N4O8/c1-45-35-47(3)71(48(4)36-45)77(97)65-41-63-61-39-53(73(91-101-51(7)95)59-25-15-17-27-69(59)99-43-81(87,88)79(83)84)29-31-67(61)93(75(63)57-23-13-11-21-55(57)65)33-19-9-10-20-34-94-68-32-30-54(74(92-102-52(8)96)60-26-16-18-28-70(60)100-44-82(89,90)80(85)86)40-62(68)64-42-66(56-22-12-14-24-58(56)76(64)94)78(98)72-49(5)37-46(2)38-50(72)6/h11-18,21-32,35-42,79-80H,9-10,19-20,33-34,43-44H2,1-8H3.
What are the key properties of [[[11-[6-[8-[N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
[[[11-[6-[8-[N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate has a molecular weight of 1391.47 g/mol, XLogP of 19.97, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[[11-[6-[8-[N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-11-yl]hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is sourced from PubChem (CID 123256840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).