2-(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)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine

C51H33N3 — CID 130268379

IUPAC2-(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)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc4c5ccccc5c5ccccc5c5ccccc5c5ccccc5c4c3)n2)cc1
InChIInChI=1S/C51H33N3/c1-2-13-35(14-3-1)49-32-50(36-26-24-34(25-27-36)38-15-12-30-52-33-38)54-51(53-49)37-28-29-47-45-22-9-8-20-43(45)41-18-5-4-16-39(41)40-17-6-7-19-42(40)44-21-10-11-23-46(44)48(47)31-37/h1-33H/b40-39-,43-41-,44-42-,47-45-,48-46-
InChIKeyZVPAFQWYZSHESC-HESDTYJASA-N
MW687.85 g/mol
LogP13.43
Rot. Bonds4

About 2-(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)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine

2-(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)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130268379) has the molecular formula C51H33N3 and a molecular weight of 687.85 g/mol. Its IUPAC name is 2-(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)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-(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)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
PubChem CID130268379
Molecular FormulaC51H33N3
Molecular Weight687.85 g/mol
Exact Mass687.27
IUPAC Name2-(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)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc4c5ccccc5c5ccccc5c5ccccc5c5ccccc5c4c3)n2)cc1
InChIInChI=1S/C51H33N3/c1-2-13-35(14-3-1)49-32-50(36-26-24-34(25-27-36)38-15-12-30-52-33-38)54-51(53-49)37-28-29-47-45-22-9-8-20-43(45)41-18-5-4-16-39(41)40-17-6-7-19-42(40)44-21-10-11-23-46(44)48(47)31-37/h1-33H/b40-39-,43-41-,44-42-,47-45-,48-46-
InChIKeyZVPAFQWYZSHESC-HESDTYJASA-N
XLogP13.43
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.85
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(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)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine with MolForge

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Related Compounds

4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine
CID 121477401
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
4-phenyl-6-(2-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine
CID 130264541
4,6-diphenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]pyrimidine;2,4-diphenyl-6-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,5-triazine;2,6-dipyridin-3-yl-4-[3-(3-triphenylen-2-ylphenyl)phenyl]pyridine
CID 157417674
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-pyridin-3-ylphenyl)naphthalen-1-yl]phenyl]pyrimidine
CID 165168520
4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 121477583
2-(4-octacyclo[24.12.0.02,7.08,13.014,19.020,25.027,32.033,38]octatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33,35,37-nonadecaenyl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine
CID 134577231
4-(4-naphthalen-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine
CID 121477553
4,6-diphenyl-2-(2-triphenylen-2-ylphenyl)pyrimidine;2,4-diphenyl-6-(2-triphenylen-2-ylphenyl)-1,3,5-triazine;3-[3-pyridin-3-yl-5-(2-triphenylen-2-ylphenyl)phenyl]pyridine;4-[3-pyridin-4-yl-5-(2-triphenylen-2-ylphenyl)phenyl]pyridine
CID 159685802
4-(3-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(3-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine
CID 159291007
4-(2,6-diphenylpyrimidin-4-yl)-6-[4-[6-(2,6-diphenylpyrimidin-4-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-2-pyridin-3-ylpyrimidine
CID 167146178
2-benzo[a]anthracen-7-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130265067

Frequently Asked Questions

What is the IUPAC name of 2-(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)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 2-(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)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (CID 130268379) is 2-(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)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 2-(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)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 2-(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)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc4c5ccccc5c5ccccc5c5ccccc5c5ccccc5c4c3)n2)cc1.
What is the InChIKey of 2-(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)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is ZVPAFQWYZSHESC-HESDTYJASA-N. The full InChI is InChI=1S/C51H33N3/c1-2-13-35(14-3-1)49-32-50(36-26-24-34(25-27-36)38-15-12-30-52-33-38)54-51(53-49)37-28-29-47-45-22-9-8-20-43(45)41-18-5-4-16-39(41)40-17-6-7-19-42(40)44-21-10-11-23-46(44)48(47)31-37/h1-33H/b40-39-,43-41-,44-42-,47-45-,48-46-.
What are the key properties of 2-(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)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
2-(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)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 687.85 g/mol, XLogP of 13.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(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)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130268379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).