5-tert-butyl-18-[6-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2-pyridinyl]-20-oxa-2,9,11-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaene

C39H33N5O — CID 164709257

IUPAC5-tert-butyl-18-[6-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2-pyridinyl]-20-oxa-2,9,11-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaene
SMILESCC(C)(C)c1ccc2nc3ncc4c5cccc(-c6cccc(C(C)(C)c7cccc(-c8ccccn8)c7)n6)c5oc4n3c2c1
InChIInChI=1S/C39H33N5O/c1-38(2,3)25-18-19-32-33(22-25)44-36-29(23-41-37(44)43-32)27-13-9-14-28(35(27)45-36)31-16-10-17-34(42-31)39(4,5)26-12-8-11-24(21-26)30-15-6-7-20-40-30/h6-23H,1-5H3
InChIKeyFGFORFVBBXBSDD-UHFFFAOYSA-N
MW587.73 g/mol
LogP9.53
Rot. Bonds4

About 5-tert-butyl-18-[6-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2-pyridinyl]-20-oxa-2,9,11-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaene

5-tert-butyl-18-[6-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2-pyridinyl]-20-oxa-2,9,11-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaene (PubChem CID 164709257) has the molecular formula C39H33N5O and a molecular weight of 587.73 g/mol. Its IUPAC name is 5-tert-butyl-18-[6-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2-pyridinyl]-20-oxa-2,9,11-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name5-tert-butyl-18-[6-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2-pyridinyl]-20-oxa-2,9,11-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaene
PubChem CID164709257
Molecular FormulaC39H33N5O
Molecular Weight587.73 g/mol
Exact Mass587.27
IUPAC Name5-tert-butyl-18-[6-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2-pyridinyl]-20-oxa-2,9,11-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaene
SMILESCC(C)(C)c1ccc2nc3ncc4c5cccc(-c6cccc(C(C)(C)c7cccc(-c8ccccn8)c7)n6)c5oc4n3c2c1
InChIInChI=1S/C39H33N5O/c1-38(2,3)25-18-19-32-33(22-25)44-36-29(23-41-37(44)43-32)27-13-9-14-28(35(27)45-36)31-16-10-17-34(42-31)39(4,5)26-12-8-11-24(21-26)30-15-6-7-20-40-30/h6-23H,1-5H3
InChIKeyFGFORFVBBXBSDD-UHFFFAOYSA-N
XLogP9.53
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.73
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-tert-butyl-18-[6-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2-pyridinyl]-20-oxa-2,9,11-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaene with MolForge

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Related Compounds

18-(4,5-dimethyl-2-pyridinyl)-20-oxa-2,9,11-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,9,11,14(19),15,17-nonaene
CID 164709431
2-[2-(3-phenylphenyl)propan-2-yl]-6-(5-pyridin-2-yl-3-pyridinyl)pyridine
CID 58004258
4-tert-butyl-2-(6-phenyldibenzofuran-4-yl)pyridine
CID 166573800
2-[6-(4-tert-butylphenyl)dibenzofuran-4-yl]-4-phenylpyridine
CID 166574499
8-[6-[2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 140742115
3,4-diphenyl-15-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 164805052
2-[6-(2-phenylpropan-2-yl)dibenzofuran-4-yl]pyridine
CID 162707082
8-(4-tert-butyl-2-pyridinyl)-4-phenyl-[1]benzofuro[2,3-c]pyridine
CID 155611309
6-(4-tert-butylphenyl)-3-phenyl-[1]benzofuro[3,2-c]pyridine
CID 154728765
3,6-ditert-butyl-1-[4-(3,5-ditert-butylphenyl)-6-[3-(2-pyridin-2-ylpropan-2-yl)phenyl]-2-pyridinyl]-9H-carbazole
CID 140854114
5-tert-butyl-18-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-20-oxa-2-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaen-17-ol
CID 176624878
4-tert-butyl-2-(8-tert-butyldibenzofuran-4-yl)pyridine
CID 167425322

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-18-[6-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2-pyridinyl]-20-oxa-2,9,11-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaene?
The IUPAC name of 5-tert-butyl-18-[6-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2-pyridinyl]-20-oxa-2,9,11-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaene (CID 164709257) is 5-tert-butyl-18-[6-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2-pyridinyl]-20-oxa-2,9,11-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaene.
What is the SMILES notation for 5-tert-butyl-18-[6-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2-pyridinyl]-20-oxa-2,9,11-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaene?
The canonical SMILES for 5-tert-butyl-18-[6-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2-pyridinyl]-20-oxa-2,9,11-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaene is CC(C)(C)c1ccc2nc3ncc4c5cccc(-c6cccc(C(C)(C)c7cccc(-c8ccccn8)c7)n6)c5oc4n3c2c1.
What is the InChIKey of 5-tert-butyl-18-[6-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2-pyridinyl]-20-oxa-2,9,11-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaene?
The InChIKey is FGFORFVBBXBSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N5O/c1-38(2,3)25-18-19-32-33(22-25)44-36-29(23-41-37(44)43-32)27-13-9-14-28(35(27)45-36)31-16-10-17-34(42-31)39(4,5)26-12-8-11-24(21-26)30-15-6-7-20-40-30/h6-23H,1-5H3.
What are the key properties of 5-tert-butyl-18-[6-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2-pyridinyl]-20-oxa-2,9,11-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaene?
5-tert-butyl-18-[6-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2-pyridinyl]-20-oxa-2,9,11-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaene has a molecular weight of 587.73 g/mol, XLogP of 9.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-18-[6-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2-pyridinyl]-20-oxa-2,9,11-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,9,11,14(19),15,17-nonaene is sourced from PubChem (CID 164709257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).