14-dodecyl-5,23-dimethoxy-6,22-bis[4-(trifluoromethyl)phenyl]-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione

C52H51F6NO4 — CID 102236755

IUPAC14-dodecyl-5,23-dimethoxy-6,22-bis[4-(trifluoromethyl)phenyl]-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione
SMILESCCCCCCCCCCCCN1C(=O)c2c3c(c4c(c2C1=O)CCc1cc(-c2ccc(C(F)(F)F)cc2)c(OC)cc1-4)-c1cc(OC)c(-c2ccc(C(F)(F)F)cc2)cc1CC3
InChIInChI=1S/C52H51F6NO4/c1-4-5-6-7-8-9-10-11-12-13-26-59-49(60)47-37-24-18-33-27-39(31-14-20-35(21-15-31)51(53,54)55)43(62-2)29-41(33)45(37)46-38(48(47)50(59)61)25-19-34-28-40(44(63-3)30-42(34)46)32-16-22-36(23-17-32)52(56,57)58/h14-17,20-23,27-30H,4-13,18-19,24-26H2,1-3H3
InChIKeyAWCJUGCLLHNXIV-UHFFFAOYSA-N
MW867.97 g/mol
LogP14.12
Rot. Bonds15

About 14-dodecyl-5,23-dimethoxy-6,22-bis[4-(trifluoromethyl)phenyl]-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione

14-dodecyl-5,23-dimethoxy-6,22-bis[4-(trifluoromethyl)phenyl]-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione (PubChem CID 102236755) has the molecular formula C52H51F6NO4 and a molecular weight of 867.97 g/mol. Its IUPAC name is 14-dodecyl-5,23-dimethoxy-6,22-bis[4-(trifluoromethyl)phenyl]-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione.

Molecular Properties

Compound Name14-dodecyl-5,23-dimethoxy-6,22-bis[4-(trifluoromethyl)phenyl]-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione
PubChem CID102236755
Molecular FormulaC52H51F6NO4
Molecular Weight867.97 g/mol
Exact Mass867.37
IUPAC Name14-dodecyl-5,23-dimethoxy-6,22-bis[4-(trifluoromethyl)phenyl]-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione
SMILESCCCCCCCCCCCCN1C(=O)c2c3c(c4c(c2C1=O)CCc1cc(-c2ccc(C(F)(F)F)cc2)c(OC)cc1-4)-c1cc(OC)c(-c2ccc(C(F)(F)F)cc2)cc1CC3
InChIInChI=1S/C52H51F6NO4/c1-4-5-6-7-8-9-10-11-12-13-26-59-49(60)47-37-24-18-33-27-39(31-14-20-35(21-15-31)51(53,54)55)43(62-2)29-41(33)45(37)46-38(48(47)50(59)61)25-19-34-28-40(44(63-3)30-42(34)46)32-16-22-36(23-17-32)52(56,57)58/h14-17,20-23,27-30H,4-13,18-19,24-26H2,1-3H3
InChIKeyAWCJUGCLLHNXIV-UHFFFAOYSA-N
XLogP14.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.97
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 14-dodecyl-5,23-dimethoxy-6,22-bis[4-(trifluoromethyl)phenyl]-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione with MolForge

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Related Compounds

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CID 69080870
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CID 16115072
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CID 16746373
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5-Methoxy-2-pentylbenzo[f]isoindole-1,3-dione
CID 148582670
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Frequently Asked Questions

What is the IUPAC name of 14-dodecyl-5,23-dimethoxy-6,22-bis[4-(trifluoromethyl)phenyl]-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione?
The IUPAC name of 14-dodecyl-5,23-dimethoxy-6,22-bis[4-(trifluoromethyl)phenyl]-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione (CID 102236755) is 14-dodecyl-5,23-dimethoxy-6,22-bis[4-(trifluoromethyl)phenyl]-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione.
What is the SMILES notation for 14-dodecyl-5,23-dimethoxy-6,22-bis[4-(trifluoromethyl)phenyl]-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione?
The canonical SMILES for 14-dodecyl-5,23-dimethoxy-6,22-bis[4-(trifluoromethyl)phenyl]-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione is CCCCCCCCCCCCN1C(=O)c2c3c(c4c(c2C1=O)CCc1cc(-c2ccc(C(F)(F)F)cc2)c(OC)cc1-4)-c1cc(OC)c(-c2ccc(C(F)(F)F)cc2)cc1CC3.
What is the InChIKey of 14-dodecyl-5,23-dimethoxy-6,22-bis[4-(trifluoromethyl)phenyl]-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione?
The InChIKey is AWCJUGCLLHNXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H51F6NO4/c1-4-5-6-7-8-9-10-11-12-13-26-59-49(60)47-37-24-18-33-27-39(31-14-20-35(21-15-31)51(53,54)55)43(62-2)29-41(33)45(37)46-38(48(47)50(59)61)25-19-34-28-40(44(63-3)30-42(34)46)32-16-22-36(23-17-32)52(56,57)58/h14-17,20-23,27-30H,4-13,18-19,24-26H2,1-3H3.
What are the key properties of 14-dodecyl-5,23-dimethoxy-6,22-bis[4-(trifluoromethyl)phenyl]-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione?
14-dodecyl-5,23-dimethoxy-6,22-bis[4-(trifluoromethyl)phenyl]-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione has a molecular weight of 867.97 g/mol, XLogP of 14.12, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-dodecyl-5,23-dimethoxy-6,22-bis[4-(trifluoromethyl)phenyl]-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione is sourced from PubChem (CID 102236755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).