[(4E,15E)-15-benzoyl-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaen-4-yl]-phenylmethanone

C36H32N4O2 — CID 11973138

IUPAC[(4E,15E)-15-benzoyl-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaen-4-yl]-phenylmethanone
SMILESCC1=N\c2ccccc2N/C(C)=C(C(=O)c2ccccc2)\C(C)=N\c2ccccc2N/C(C)=C\1C(=O)c1ccccc1
InChIInChI=1S/C36H32N4O2/c1-23-33(35(41)27-15-7-5-8-16-27)24(2)38-31-21-13-14-22-32(31)40-26(4)34(36(42)28-17-9-6-10-18-28)25(3)39-30-20-12-11-19-29(30)37-23/h5-22,37,40H,1-4H3/b33-23+,34-26+,38-24+,39-25+
InChIKeyOBNYODPIXMIWLU-UIKMFLEDSA-N
MW552.68 g/mol
LogP8.72
Rot. Bonds4

About [(4E,15E)-15-benzoyl-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaen-4-yl]-phenylmethanone

[(4E,15E)-15-benzoyl-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaen-4-yl]-phenylmethanone (PubChem CID 11973138) has the molecular formula C36H32N4O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is [(4E,15E)-15-benzoyl-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaen-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4E,15E)-15-benzoyl-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaen-4-yl]-phenylmethanone
PubChem CID11973138
Molecular FormulaC36H32N4O2
Molecular Weight552.68 g/mol
Exact Mass552.25
IUPAC Name[(4E,15E)-15-benzoyl-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaen-4-yl]-phenylmethanone
SMILESCC1=N\c2ccccc2N/C(C)=C(C(=O)c2ccccc2)\C(C)=N\c2ccccc2N/C(C)=C\1C(=O)c1ccccc1
InChIInChI=1S/C36H32N4O2/c1-23-33(35(41)27-15-7-5-8-16-27)24(2)38-31-21-13-14-22-32(31)40-26(4)34(36(42)28-17-9-6-10-18-28)25(3)39-30-20-12-11-19-29(30)37-23/h5-22,37,40H,1-4H3/b33-23+,34-26+,38-24+,39-25+
InChIKeyOBNYODPIXMIWLU-UIKMFLEDSA-N
XLogP8.72
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(4E,15E)-15-benzoyl-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaen-4-yl]-phenylmethanone with MolForge

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Related Compounds

diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate
CID 11973529
ethyl 2-methyl-4-[[(2R)-2-phenylbutanoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 7765707
(4-benzoyl-2,5-dimethyl-1H-pyrrol-3-yl)-phenylmethanone
CID 86183747
ethyl 2-methyl-4-[(4-methylsulfonylbenzoyl)amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55339734
2,2-dimethylpropane;diphenylmethanone
CID 159191976
3,4,5-trimethoxy-N-(2-methyl-3-phenyl-1H-1,5-benzodiazepin-4-yl)benzamide
CID 16762759
(9S)-6,9-dimethyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7228407
diphenylmethanone;ethane
CID 158014879
bis(diphenylmethanone);2-methylprop-2-enoic acid
CID 175044660
(4R)-5-benzoyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 701290
diphenylmethanone
CID 3102
ethyl 2-methyl-4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55537125

Frequently Asked Questions

What is the IUPAC name of [(4E,15E)-15-benzoyl-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaen-4-yl]-phenylmethanone?
The IUPAC name of [(4E,15E)-15-benzoyl-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaen-4-yl]-phenylmethanone (CID 11973138) is [(4E,15E)-15-benzoyl-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaen-4-yl]-phenylmethanone.
What is the SMILES notation for [(4E,15E)-15-benzoyl-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaen-4-yl]-phenylmethanone?
The canonical SMILES for [(4E,15E)-15-benzoyl-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaen-4-yl]-phenylmethanone is CC1=N\c2ccccc2N/C(C)=C(C(=O)c2ccccc2)\C(C)=N\c2ccccc2N/C(C)=C\1C(=O)c1ccccc1.
What is the InChIKey of [(4E,15E)-15-benzoyl-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaen-4-yl]-phenylmethanone?
The InChIKey is OBNYODPIXMIWLU-UIKMFLEDSA-N. The full InChI is InChI=1S/C36H32N4O2/c1-23-33(35(41)27-15-7-5-8-16-27)24(2)38-31-21-13-14-22-32(31)40-26(4)34(36(42)28-17-9-6-10-18-28)25(3)39-30-20-12-11-19-29(30)37-23/h5-22,37,40H,1-4H3/b33-23+,34-26+,38-24+,39-25+.
What are the key properties of [(4E,15E)-15-benzoyl-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaen-4-yl]-phenylmethanone?
[(4E,15E)-15-benzoyl-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaen-4-yl]-phenylmethanone has a molecular weight of 552.68 g/mol, XLogP of 8.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,15E)-15-benzoyl-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaen-4-yl]-phenylmethanone is sourced from PubChem (CID 11973138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).