18,18-dimethyl-25-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene

C40H28N4O — CID 164837286

IUPAC18,18-dimethyl-25-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
SMILESCC1(C)c2ccccc2N(c2nc(-c3ccccc3)cc(-c3ccccn3)n2)c2c1c1ccccc1c1c2oc2ccccc21
InChIInChI=1S/C40H28N4O/c1-40(2)29-19-9-10-21-33(29)44(39-42-31(25-14-4-3-5-15-25)24-32(43-39)30-20-12-13-23-41-30)37-36(40)27-17-7-6-16-26(27)35-28-18-8-11-22-34(28)45-38(35)37/h3-24H,1-2H3
InChIKeyCLSMABCNQXDPEN-UHFFFAOYSA-N
MW580.69 g/mol
LogP10.37
Rot. Bonds3

About 18,18-dimethyl-25-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene

18,18-dimethyl-25-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene (PubChem CID 164837286) has the molecular formula C40H28N4O and a molecular weight of 580.69 g/mol. Its IUPAC name is 18,18-dimethyl-25-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene.

Molecular Properties

Compound Name18,18-dimethyl-25-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
PubChem CID164837286
Molecular FormulaC40H28N4O
Molecular Weight580.69 g/mol
Exact Mass580.23
IUPAC Name18,18-dimethyl-25-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
SMILESCC1(C)c2ccccc2N(c2nc(-c3ccccc3)cc(-c3ccccn3)n2)c2c1c1ccccc1c1c2oc2ccccc21
InChIInChI=1S/C40H28N4O/c1-40(2)29-19-9-10-21-33(29)44(39-42-31(25-14-4-3-5-15-25)24-32(43-39)30-20-12-13-23-41-30)37-36(40)27-17-7-6-16-26(27)35-28-18-8-11-22-34(28)45-38(35)37/h3-24H,1-2H3
InChIKeyCLSMABCNQXDPEN-UHFFFAOYSA-N
XLogP10.37
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 18,18-dimethyl-25-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene with MolForge

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Related Compounds

25-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-18,18-dimethyl-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
CID 164837103
18,18-dimethyl-25-(1-pyridin-4-ylbenzo[f]quinazolin-3-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
CID 164837255
[3-(21,21-dimethyl-9-oxa-12,14-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-14-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane
CID 140954562
4-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine
CID 147189699
25-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
CID 164837282
4-(1-dibenzofuran-1-yldibenzofuran-4-yl)-6-phenyl-2-(2-pyridin-2-ylphenyl)pyrimidine
CID 155077900
18,18-dimethyl-25-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
CID 164837191
25-(2,6-diphenylpyrimidin-4-yl)-18,18-dimethyl-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
CID 164837214
10-[2-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]spiro[acridine-9,9'-fluorene]
CID 146653899
19,19-dimethyl-3-pyridin-2-yl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene;3-(4,6-diphenylpyrimidin-2-yl)-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene;3-(4,6-dipyridin-2-ylpyrimidin-2-yl)-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene
CID 158209439
10-[2-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-9,9-dimethylacridine
CID 146653981
10-[2-(9,9-dimethylacridin-10-yl)-6-phenylpyrimidin-4-yl]-9,9-dimethylacridine
CID 59399668

Frequently Asked Questions

What is the IUPAC name of 18,18-dimethyl-25-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?
The IUPAC name of 18,18-dimethyl-25-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene (CID 164837286) is 18,18-dimethyl-25-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene.
What is the SMILES notation for 18,18-dimethyl-25-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?
The canonical SMILES for 18,18-dimethyl-25-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene is CC1(C)c2ccccc2N(c2nc(-c3ccccc3)cc(-c3ccccn3)n2)c2c1c1ccccc1c1c2oc2ccccc21.
What is the InChIKey of 18,18-dimethyl-25-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?
The InChIKey is CLSMABCNQXDPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N4O/c1-40(2)29-19-9-10-21-33(29)44(39-42-31(25-14-4-3-5-15-25)24-32(43-39)30-20-12-13-23-41-30)37-36(40)27-17-7-6-16-26(27)35-28-18-8-11-22-34(28)45-38(35)37/h3-24H,1-2H3.
What are the key properties of 18,18-dimethyl-25-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?
18,18-dimethyl-25-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene has a molecular weight of 580.69 g/mol, XLogP of 10.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18,18-dimethyl-25-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene is sourced from PubChem (CID 164837286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).