4,18-ditert-butyl-11-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione

C41H39N2O2+ — CID 177263966

IUPAC4,18-ditert-butyl-11-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
SMILESCc1ccc(-c2cc3c(=O)c4ccc(C(C)(C)C)cc4n4c5cc(C(C)(C)C)ccc5c(=O)c(c2)c34)cc1-c1cccc[n+]1C
InChIInChI=1S/C41H39N2O2/c1-24-12-13-25(19-31(24)34-11-9-10-18-42(34)8)26-20-32-37-33(21-26)39(45)30-17-15-28(41(5,6)7)23-36(30)43(37)35-22-27(40(2,3)4)14-16-29(35)38(32)44/h9-23H,1-8H3/q+1
InChIKeyWFLXOONMFOWAQP-UHFFFAOYSA-N
MW591.78 g/mol
LogP8.62
Rot. Bonds2

About 4,18-ditert-butyl-11-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione

4,18-ditert-butyl-11-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione (PubChem CID 177263966) has the molecular formula C41H39N2O2+ and a molecular weight of 591.78 g/mol. Its IUPAC name is 4,18-ditert-butyl-11-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione.

Molecular Properties

Compound Name4,18-ditert-butyl-11-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
PubChem CID177263966
Molecular FormulaC41H39N2O2+
Molecular Weight591.78 g/mol
Exact Mass591.30
IUPAC Name4,18-ditert-butyl-11-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
SMILESCc1ccc(-c2cc3c(=O)c4ccc(C(C)(C)C)cc4n4c5cc(C(C)(C)C)ccc5c(=O)c(c2)c34)cc1-c1cccc[n+]1C
InChIInChI=1S/C41H39N2O2/c1-24-12-13-25(19-31(24)34-11-9-10-18-42(34)8)26-20-32-37-33(21-26)39(45)30-17-15-28(41(5,6)7)23-36(30)43(37)35-22-27(40(2,3)4)14-16-29(35)38(32)44/h9-23H,1-8H3/q+1
InChIKeyWFLXOONMFOWAQP-UHFFFAOYSA-N
XLogP8.62
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.78
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4,18-ditert-butyl-11-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione with MolForge

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Related Compounds

1-methyl-2-[2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyridin-1-ium
CID 166502950
11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione;11-tert-butyl-5-(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
CID 159530772
9-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methylphenyl]-1,8-diphenylcarbazole
CID 167400602
9-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole
CID 58435130
3,6-ditert-butyl-10-phenylacridin-9-one
CID 139036050
3-[4-(3-tert-butylphenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 164849945
[4-(4-tert-butylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]-trimethylgermane
CID 167358100
9-methyl-2-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole
CID 58435122
1-methyl-2-[2-methyl-5-(2,2,3-trimethylbutyl)phenyl]pyridin-1-ium
CID 167365516
4-tert-butyl-2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-1-methylpyridin-1-ium;chloromethane;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium
CID 157248189
2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium
CID 167365541
6-tert-butyl-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18,20,22,25,27,29-pentadecaene
CID 176726906

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-11-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
The IUPAC name of 4,18-ditert-butyl-11-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione (CID 177263966) is 4,18-ditert-butyl-11-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione.
What is the SMILES notation for 4,18-ditert-butyl-11-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
The canonical SMILES for 4,18-ditert-butyl-11-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione is Cc1ccc(-c2cc3c(=O)c4ccc(C(C)(C)C)cc4n4c5cc(C(C)(C)C)ccc5c(=O)c(c2)c34)cc1-c1cccc[n+]1C.
What is the InChIKey of 4,18-ditert-butyl-11-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
The InChIKey is WFLXOONMFOWAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N2O2/c1-24-12-13-25(19-31(24)34-11-9-10-18-42(34)8)26-20-32-37-33(21-26)39(45)30-17-15-28(41(5,6)7)23-36(30)43(37)35-22-27(40(2,3)4)14-16-29(35)38(32)44/h9-23H,1-8H3/q+1.
What are the key properties of 4,18-ditert-butyl-11-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
4,18-ditert-butyl-11-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione has a molecular weight of 591.78 g/mol, XLogP of 8.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,18-ditert-butyl-11-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione is sourced from PubChem (CID 177263966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).