18-(2,6-diphenylpyrimidin-4-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene

C42H25N3O — CID 134224668

IUPAC18-(2,6-diphenylpyrimidin-4-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene
SMILESc1ccc(-c2cc(-n3c4cc5ccccc5cc4c4cc5c(cc43)oc3cc4ccccc4cc35)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C42H25N3O/c1-3-11-26(12-4-1)36-24-41(44-42(43-36)27-13-5-2-6-14-27)45-37-21-30-17-9-7-15-28(30)19-32(37)33-23-35-34-20-29-16-8-10-18-31(29)22-39(34)46-40(35)25-38(33)45/h1-25H
InChIKeyYNXLUUDMXAQNKT-UHFFFAOYSA-N
MW587.68 g/mol
LogP11.11
Rot. Bonds3

About 18-(2,6-diphenylpyrimidin-4-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene

18-(2,6-diphenylpyrimidin-4-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene (PubChem CID 134224668) has the molecular formula C42H25N3O and a molecular weight of 587.68 g/mol. Its IUPAC name is 18-(2,6-diphenylpyrimidin-4-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name18-(2,6-diphenylpyrimidin-4-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene
PubChem CID134224668
Molecular FormulaC42H25N3O
Molecular Weight587.68 g/mol
Exact Mass587.20
IUPAC Name18-(2,6-diphenylpyrimidin-4-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene
SMILESc1ccc(-c2cc(-n3c4cc5ccccc5cc4c4cc5c(cc43)oc3cc4ccccc4cc35)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C42H25N3O/c1-3-11-26(12-4-1)36-24-41(44-42(43-36)27-13-5-2-6-14-27)45-37-21-30-17-9-7-15-28(30)19-32(37)33-23-35-34-20-29-16-8-10-18-31(29)22-39(34)46-40(35)25-38(33)45/h1-25H
InChIKeyYNXLUUDMXAQNKT-UHFFFAOYSA-N
XLogP11.11
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 18-(2,6-diphenylpyrimidin-4-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(2,6-diphenylpyrimidin-4-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene?
The IUPAC name of 18-(2,6-diphenylpyrimidin-4-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene (CID 134224668) is 18-(2,6-diphenylpyrimidin-4-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene.
What is the SMILES notation for 18-(2,6-diphenylpyrimidin-4-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene?
The canonical SMILES for 18-(2,6-diphenylpyrimidin-4-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene is c1ccc(-c2cc(-n3c4cc5ccccc5cc4c4cc5c(cc43)oc3cc4ccccc4cc35)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 18-(2,6-diphenylpyrimidin-4-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene?
The InChIKey is YNXLUUDMXAQNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3O/c1-3-11-26(12-4-1)36-24-41(44-42(43-36)27-13-5-2-6-14-27)45-37-21-30-17-9-7-15-28(30)19-32(37)33-23-35-34-20-29-16-8-10-18-31(29)22-39(34)46-40(35)25-38(33)45/h1-25H.
What are the key properties of 18-(2,6-diphenylpyrimidin-4-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene?
18-(2,6-diphenylpyrimidin-4-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene has a molecular weight of 587.68 g/mol, XLogP of 11.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(2,6-diphenylpyrimidin-4-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene is sourced from PubChem (CID 134224668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).