5-(2,4-diphenylpyrimidin-5-yl)-1,5-diazaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.023,30.024,29]triaconta-2(18),3(15),4(12),6,8,10,13,16,19,21,23(30),24,26,28-tetradecaene

C44H26N4 — CID 163663773

IUPAC5-(2,4-diphenylpyrimidin-5-yl)-1,5-diazaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.023,30.024,29]triaconta-2(18),3(15),4(12),6,8,10,13,16,19,21,23(30),24,26,28-tetradecaene
SMILESc1ccc(-c2ncc(-n3c4ccccc4c4ccc5ccc6c7cccc8c9ccccc9n(c87)c6c5c43)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C44H26N4/c1-3-12-28(13-4-1)40-38(26-45-44(46-40)29-14-5-2-6-15-29)47-36-20-9-7-17-31(36)34-24-22-27-23-25-35-33-19-11-18-32-30-16-8-10-21-37(30)48(41(32)33)43(35)39(27)42(34)47/h1-26H
InChIKeyIWPIRFYIMQXEEW-UHFFFAOYSA-N
MW610.72 g/mol
LogP11.21
Rot. Bonds3

About 5-(2,4-diphenylpyrimidin-5-yl)-1,5-diazaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.023,30.024,29]triaconta-2(18),3(15),4(12),6,8,10,13,16,19,21,23(30),24,26,28-tetradecaene

5-(2,4-diphenylpyrimidin-5-yl)-1,5-diazaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.023,30.024,29]triaconta-2(18),3(15),4(12),6,8,10,13,16,19,21,23(30),24,26,28-tetradecaene (PubChem CID 163663773) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 5-(2,4-diphenylpyrimidin-5-yl)-1,5-diazaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.023,30.024,29]triaconta-2(18),3(15),4(12),6,8,10,13,16,19,21,23(30),24,26,28-tetradecaene.

Molecular Properties

Compound Name5-(2,4-diphenylpyrimidin-5-yl)-1,5-diazaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.023,30.024,29]triaconta-2(18),3(15),4(12),6,8,10,13,16,19,21,23(30),24,26,28-tetradecaene
PubChem CID163663773
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name5-(2,4-diphenylpyrimidin-5-yl)-1,5-diazaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.023,30.024,29]triaconta-2(18),3(15),4(12),6,8,10,13,16,19,21,23(30),24,26,28-tetradecaene
SMILESc1ccc(-c2ncc(-n3c4ccccc4c4ccc5ccc6c7cccc8c9ccccc9n(c87)c6c5c43)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C44H26N4/c1-3-12-28(13-4-1)40-38(26-45-44(46-40)29-14-5-2-6-15-29)47-36-20-9-7-17-31(36)34-24-22-27-23-25-35-33-19-11-18-32-30-16-8-10-21-37(30)48(41(32)33)43(35)39(27)42(34)47/h1-26H
InChIKeyIWPIRFYIMQXEEW-UHFFFAOYSA-N
XLogP11.21
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(2,4-diphenylpyrimidin-5-yl)-1,5-diazaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.023,30.024,29]triaconta-2(18),3(15),4(12),6,8,10,13,16,19,21,23(30),24,26,28-tetradecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-diphenylpyrimidin-5-yl)-1,5-diazaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.023,30.024,29]triaconta-2(18),3(15),4(12),6,8,10,13,16,19,21,23(30),24,26,28-tetradecaene?
The IUPAC name of 5-(2,4-diphenylpyrimidin-5-yl)-1,5-diazaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.023,30.024,29]triaconta-2(18),3(15),4(12),6,8,10,13,16,19,21,23(30),24,26,28-tetradecaene (CID 163663773) is 5-(2,4-diphenylpyrimidin-5-yl)-1,5-diazaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.023,30.024,29]triaconta-2(18),3(15),4(12),6,8,10,13,16,19,21,23(30),24,26,28-tetradecaene.
What is the SMILES notation for 5-(2,4-diphenylpyrimidin-5-yl)-1,5-diazaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.023,30.024,29]triaconta-2(18),3(15),4(12),6,8,10,13,16,19,21,23(30),24,26,28-tetradecaene?
The canonical SMILES for 5-(2,4-diphenylpyrimidin-5-yl)-1,5-diazaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.023,30.024,29]triaconta-2(18),3(15),4(12),6,8,10,13,16,19,21,23(30),24,26,28-tetradecaene is c1ccc(-c2ncc(-n3c4ccccc4c4ccc5ccc6c7cccc8c9ccccc9n(c87)c6c5c43)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 5-(2,4-diphenylpyrimidin-5-yl)-1,5-diazaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.023,30.024,29]triaconta-2(18),3(15),4(12),6,8,10,13,16,19,21,23(30),24,26,28-tetradecaene?
The InChIKey is IWPIRFYIMQXEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-3-12-28(13-4-1)40-38(26-45-44(46-40)29-14-5-2-6-15-29)47-36-20-9-7-17-31(36)34-24-22-27-23-25-35-33-19-11-18-32-30-16-8-10-21-37(30)48(41(32)33)43(35)39(27)42(34)47/h1-26H.
What are the key properties of 5-(2,4-diphenylpyrimidin-5-yl)-1,5-diazaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.023,30.024,29]triaconta-2(18),3(15),4(12),6,8,10,13,16,19,21,23(30),24,26,28-tetradecaene?
5-(2,4-diphenylpyrimidin-5-yl)-1,5-diazaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.023,30.024,29]triaconta-2(18),3(15),4(12),6,8,10,13,16,19,21,23(30),24,26,28-tetradecaene has a molecular weight of 610.72 g/mol, XLogP of 11.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-diphenylpyrimidin-5-yl)-1,5-diazaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.023,30.024,29]triaconta-2(18),3(15),4(12),6,8,10,13,16,19,21,23(30),24,26,28-tetradecaene is sourced from PubChem (CID 163663773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).