4-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-2-pyridin-3-yl-6-(4-pyridin-4-ylphenyl)pyrimidine

C50H32N4 — CID 130268317

About 4-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-2-pyridin-3-yl-6-(4-pyridin-4-ylphenyl)pyrimidine

4-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-2-pyridin-3-yl-6-(4-pyridin-4-ylphenyl)pyrimidine (PubChem CID 130268317) has the molecular formula C50H32N4 and a molecular weight of 688.83 g/mol. Its IUPAC name is 4-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-2-pyridin-3-yl-6-(4-pyridin-4-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-2-pyridin-3-yl-6-(4-pyridin-4-ylphenyl)pyrimidine
• PubChem CID: 130268317
• Molecular Formula: C50H32N4
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.26
• IUPAC Name: 4-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-2-pyridin-3-yl-6-(4-pyridin-4-ylphenyl)pyrimidine
• SMILES: c1cncc(-c2nc(-c3ccc(-c4ccncc4)cc3)cc(-c3ccc4c5ccccc5c5ccccc5c5ccccc5c5ccccc5c4c3)n2)c1
• InChI: InChI=1S/C50H32N4/c1-2-13-40-38(11-1)39-12-3-4-14-41(39)43-16-7-8-18-45(43)47-30-36(23-24-46(47)44-17-6-5-15-42(40)44)49-31-48(53-50(54-49)37-10-9-27-52-32-37)35-21-19-33(20-22-35)34-25-28-51-29-26-34/h1-32H/b39-38-,42-40-,43-41-,46-44-,47-45-
• InChIKey: AEQALUPNVYSPGP-LCYHYPPNSA-N
• XLogP: 12.82
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-2-pyridin-3-yl-6-(4-pyridin-4-ylphenyl)pyrimidine?

The IUPAC name of 4-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-2-pyridin-3-yl-6-(4-pyridin-4-ylphenyl)pyrimidine (CID 130268317) is 4-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-2-pyridin-3-yl-6-(4-pyridin-4-ylphenyl)pyrimidine.

What is the SMILES notation for 4-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-2-pyridin-3-yl-6-(4-pyridin-4-ylphenyl)pyrimidine?

The canonical SMILES for 4-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-2-pyridin-3-yl-6-(4-pyridin-4-ylphenyl)pyrimidine is c1cncc(-c2nc(-c3ccc(-c4ccncc4)cc3)cc(-c3ccc4c5ccccc5c5ccccc5c5ccccc5c5ccccc5c4c3)n2)c1.

What is the InChIKey of 4-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-2-pyridin-3-yl-6-(4-pyridin-4-ylphenyl)pyrimidine?

The InChIKey is AEQALUPNVYSPGP-LCYHYPPNSA-N. The full InChI is InChI=1S/C50H32N4/c1-2-13-40-38(11-1)39-12-3-4-14-41(39)43-16-7-8-18-45(43)47-30-36(23-24-46(47)44-17-6-5-15-42(40)44)49-31-48(53-50(54-49)37-10-9-27-52-32-37)35-21-19-33(20-22-35)34-25-28-51-29-26-34/h1-32H/b39-38-,42-40-,43-41-,46-44-,47-45-.

What are the key properties of 4-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-2-pyridin-3-yl-6-(4-pyridin-4-ylphenyl)pyrimidine?

4-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-2-pyridin-3-yl-6-(4-pyridin-4-ylphenyl)pyrimidine has a molecular weight of 688.83 g/mol, XLogP of 12.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-2-pyridin-3-yl-6-(4-pyridin-4-ylphenyl)pyrimidine is sourced from PubChem (CID 130268317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).