2-(26-oxaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine

C54H34N4O — CID 134572141

About 2-(26-oxaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine

2-(26-oxaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine (PubChem CID 134572141) has the molecular formula C54H34N4O and a molecular weight of 754.89 g/mol. Its IUPAC name is 2-(26-oxaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine.

Molecular Properties

• Compound Name: 2-(26-oxaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine
• PubChem CID: 134572141
• Molecular Formula: C54H34N4O
• Molecular Weight: 754.89 g/mol
• Exact Mass: 754.27
• IUPAC Name: 2-(26-oxaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine
• SMILES: c1ccc(-c2cc(-c3ccc(-c4cccnc4)nc3)nc(-c3ccc4c(c3)-c3ccc5ccccc5c3Oc3ccccc3-c3ccccc3-c3ccccc3-4)n2)cc1
• InChI: InChI=1S/C54H34N4O/c1-2-14-36(15-3-1)50-32-51(39-26-29-49(56-34-39)38-16-12-30-55-33-38)58-54(57-50)37-25-27-45-43-20-7-6-18-41(43)42-19-8-9-21-44(42)46-22-10-11-23-52(46)59-53-40-17-5-4-13-35(40)24-28-47(53)48(45)31-37/h1-34H
• InChIKey: RFBXOZYRCUXQBU-UHFFFAOYSA-N
• XLogP: 13.86
• TPSA: 60.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.89
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(26-oxaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine?

The IUPAC name of 2-(26-oxaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine (CID 134572141) is 2-(26-oxaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine.

What is the SMILES notation for 2-(26-oxaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine?

The canonical SMILES for 2-(26-oxaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4cccnc4)nc3)nc(-c3ccc4c(c3)-c3ccc5ccccc5c3Oc3ccccc3-c3ccccc3-c3ccccc3-4)n2)cc1.

What is the InChIKey of 2-(26-oxaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine?

The InChIKey is RFBXOZYRCUXQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4O/c1-2-14-36(15-3-1)50-32-51(39-26-29-49(56-34-39)38-16-12-30-55-33-38)58-54(57-50)37-25-27-45-43-20-7-6-18-41(43)42-19-8-9-21-44(42)46-22-10-11-23-52(46)59-53-40-17-5-4-13-35(40)24-28-47(53)48(45)31-37/h1-34H.

What are the key properties of 2-(26-oxaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine?

2-(26-oxaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine has a molecular weight of 754.89 g/mol, XLogP of 13.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(26-oxaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine is sourced from PubChem (CID 134572141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).