5,24-bis(4-methoxy-2,6-dimethylphenyl)-7,22-dimethyl-3,10,19,26-tetrazahexacyclo[17.7.0.02,10.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,12,14,16,20,22,24-undecaene;propan-2-one

C45H46N4O3 — CID 139190137

IUPAC5,24-bis(4-methoxy-2,6-dimethylphenyl)-7,22-dimethyl-3,10,19,26-tetrazahexacyclo[17.7.0.02,10.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,12,14,16,20,22,24-undecaene;propan-2-one
SMILESCC(C)=O.COc1cc(C)c(-c2cc(C)cc3c2nc2n3Cc3ccccc3Cn3c-2nc2c(-c4c(C)cc(OC)cc4C)cc(C)cc23)c(C)c1
InChIInChI=1S/C42H40N4O2.C3H6O/c1-23-13-33(37-25(3)17-31(47-7)18-26(37)4)39-35(15-23)45-21-29-11-9-10-12-30(29)22-46-36-16-24(2)14-34(40(36)44-42(46)41(45)43-39)38-27(5)19-32(48-8)20-28(38)6;1-3(2)4/h9-20H,21-22H2,1-8H3;1-2H3
InChIKeyKMKITDCRGCLXSA-UHFFFAOYSA-N
MW690.89 g/mol
LogP10.26
Rot. Bonds4

About 5,24-bis(4-methoxy-2,6-dimethylphenyl)-7,22-dimethyl-3,10,19,26-tetrazahexacyclo[17.7.0.02,10.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,12,14,16,20,22,24-undecaene;propan-2-one

5,24-bis(4-methoxy-2,6-dimethylphenyl)-7,22-dimethyl-3,10,19,26-tetrazahexacyclo[17.7.0.02,10.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,12,14,16,20,22,24-undecaene;propan-2-one (PubChem CID 139190137) has the molecular formula C45H46N4O3 and a molecular weight of 690.89 g/mol. Its IUPAC name is 5,24-bis(4-methoxy-2,6-dimethylphenyl)-7,22-dimethyl-3,10,19,26-tetrazahexacyclo[17.7.0.02,10.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,12,14,16,20,22,24-undecaene;propan-2-one.

Molecular Properties

Compound Name5,24-bis(4-methoxy-2,6-dimethylphenyl)-7,22-dimethyl-3,10,19,26-tetrazahexacyclo[17.7.0.02,10.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,12,14,16,20,22,24-undecaene;propan-2-one
PubChem CID139190137
Molecular FormulaC45H46N4O3
Molecular Weight690.89 g/mol
Exact Mass690.36
IUPAC Name5,24-bis(4-methoxy-2,6-dimethylphenyl)-7,22-dimethyl-3,10,19,26-tetrazahexacyclo[17.7.0.02,10.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,12,14,16,20,22,24-undecaene;propan-2-one
SMILESCC(C)=O.COc1cc(C)c(-c2cc(C)cc3c2nc2n3Cc3ccccc3Cn3c-2nc2c(-c4c(C)cc(OC)cc4C)cc(C)cc23)c(C)c1
InChIInChI=1S/C42H40N4O2.C3H6O/c1-23-13-33(37-25(3)17-31(47-7)18-26(37)4)39-35(15-23)45-21-29-11-9-10-12-30(29)22-46-36-16-24(2)14-34(40(36)44-42(46)41(45)43-39)38-27(5)19-32(48-8)20-28(38)6;1-3(2)4/h9-20H,21-22H2,1-8H3;1-2H3
InChIKeyKMKITDCRGCLXSA-UHFFFAOYSA-N
XLogP10.26
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.89
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5,24-bis(4-methoxy-2,6-dimethylphenyl)-7,22-dimethyl-3,10,19,26-tetrazahexacyclo[17.7.0.02,10.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,12,14,16,20,22,24-undecaene;propan-2-one with MolForge

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Related Compounds

5,18-bis(4-methoxyphenyl)-7,16-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4,6,8,14,16,18-octaene
CID 139190140
2,6-bis(4-methoxy-2,6-dimethylphenyl)pyridine
CID 71374375
5-methoxy-2-(2-methoxyphenyl)-1,3-dimethylbenzene
CID 173290629
1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene;bis(1,2-xylene)
CID 139091331
1-hydroxy-6-methoxy-3,8-dimethylanthracene-9,10-dione
CID 59981445
anisole;ethane;propan-2-one
CID 164986667
6-(4-methoxy-2,6-dimethylphenyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-benzo[f]isoquinoline
CID 102289714
5-(4-methoxy-2,6-dimethylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol
CID 101418366
2-(4-methoxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195598
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390
(NZ)-N-[1-[8-(4-methoxy-2,6-dimethylphenyl)-2-methylquinolin-4-yl]propylidene]hydroxylamine
CID 135486171
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836

Frequently Asked Questions

What is the IUPAC name of 5,24-bis(4-methoxy-2,6-dimethylphenyl)-7,22-dimethyl-3,10,19,26-tetrazahexacyclo[17.7.0.02,10.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,12,14,16,20,22,24-undecaene;propan-2-one?
The IUPAC name of 5,24-bis(4-methoxy-2,6-dimethylphenyl)-7,22-dimethyl-3,10,19,26-tetrazahexacyclo[17.7.0.02,10.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,12,14,16,20,22,24-undecaene;propan-2-one (CID 139190137) is 5,24-bis(4-methoxy-2,6-dimethylphenyl)-7,22-dimethyl-3,10,19,26-tetrazahexacyclo[17.7.0.02,10.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,12,14,16,20,22,24-undecaene;propan-2-one.
What is the SMILES notation for 5,24-bis(4-methoxy-2,6-dimethylphenyl)-7,22-dimethyl-3,10,19,26-tetrazahexacyclo[17.7.0.02,10.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,12,14,16,20,22,24-undecaene;propan-2-one?
The canonical SMILES for 5,24-bis(4-methoxy-2,6-dimethylphenyl)-7,22-dimethyl-3,10,19,26-tetrazahexacyclo[17.7.0.02,10.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,12,14,16,20,22,24-undecaene;propan-2-one is CC(C)=O.COc1cc(C)c(-c2cc(C)cc3c2nc2n3Cc3ccccc3Cn3c-2nc2c(-c4c(C)cc(OC)cc4C)cc(C)cc23)c(C)c1.
What is the InChIKey of 5,24-bis(4-methoxy-2,6-dimethylphenyl)-7,22-dimethyl-3,10,19,26-tetrazahexacyclo[17.7.0.02,10.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,12,14,16,20,22,24-undecaene;propan-2-one?
The InChIKey is KMKITDCRGCLXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4O2.C3H6O/c1-23-13-33(37-25(3)17-31(47-7)18-26(37)4)39-35(15-23)45-21-29-11-9-10-12-30(29)22-46-36-16-24(2)14-34(40(36)44-42(46)41(45)43-39)38-27(5)19-32(48-8)20-28(38)6;1-3(2)4/h9-20H,21-22H2,1-8H3;1-2H3.
What are the key properties of 5,24-bis(4-methoxy-2,6-dimethylphenyl)-7,22-dimethyl-3,10,19,26-tetrazahexacyclo[17.7.0.02,10.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,12,14,16,20,22,24-undecaene;propan-2-one?
5,24-bis(4-methoxy-2,6-dimethylphenyl)-7,22-dimethyl-3,10,19,26-tetrazahexacyclo[17.7.0.02,10.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,12,14,16,20,22,24-undecaene;propan-2-one has a molecular weight of 690.89 g/mol, XLogP of 10.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,24-bis(4-methoxy-2,6-dimethylphenyl)-7,22-dimethyl-3,10,19,26-tetrazahexacyclo[17.7.0.02,10.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,12,14,16,20,22,24-undecaene;propan-2-one is sourced from PubChem (CID 139190137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).