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-phenyl-6-pyridin-4-ylpyrimidine

C45H29N3 — CID 130267857

IUPAC4-(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-phenyl-6-pyridin-4-ylpyrimidine
SMILESc1ccc(-c2nc(-c3ccncc3)cc(-c3ccc4c5ccccc5c5ccccc5c5ccccc5c5ccccc5c4c3)n2)cc1
InChIInChI=1S/C45H29N3/c1-2-12-31(13-3-1)45-47-43(30-24-26-46-27-25-30)29-44(48-45)32-22-23-41-39-20-9-8-18-37(39)35-16-5-4-14-33(35)34-15-6-7-17-36(34)38-19-10-11-21-40(38)42(41)28-32/h1-29H/b34-33-,37-35-,38-36-,41-39-,42-40-
InChIKeyZLZYNLWGAPQWGQ-XUDLILPBSA-N
MW611.75 g/mol
LogP11.76
Rot. Bonds3

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-phenyl-6-pyridin-4-ylpyrimidine

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-phenyl-6-pyridin-4-ylpyrimidine (PubChem CID 130267857) has the molecular formula C45H29N3 and a molecular weight of 611.75 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-phenyl-6-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name4-(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-phenyl-6-pyridin-4-ylpyrimidine
PubChem CID130267857
Molecular FormulaC45H29N3
Molecular Weight611.75 g/mol
Exact Mass611.24
IUPAC Name4-(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-phenyl-6-pyridin-4-ylpyrimidine
SMILESc1ccc(-c2nc(-c3ccncc3)cc(-c3ccc4c5ccccc5c5ccccc5c5ccccc5c5ccccc5c4c3)n2)cc1
InChIInChI=1S/C45H29N3/c1-2-12-31(13-3-1)45-47-43(30-24-26-46-27-25-30)29-44(48-45)32-22-23-41-39-20-9-8-18-37(39)35-16-5-4-14-33(35)34-15-6-7-17-36(34)38-19-10-11-21-40(38)42(41)28-32/h1-29H/b34-33-,37-35-,38-36-,41-39-,42-40-
InChIKeyZLZYNLWGAPQWGQ-XUDLILPBSA-N
XLogP11.76
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.75
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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-phenyl-6-pyridin-4-ylpyrimidine with MolForge

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Related Compounds

2-phenyl-4-pyridin-4-yl-6-triphenylen-2-yl-1,3,5-triazine
CID 118014045
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
2-phenyl-4-(4-pyridin-4-ylphenyl)-6-[4-(4-pyridin-4-ylphenyl)phenyl]pyrimidine
CID 121289840
2,4-diphenyl-6-[3-(4-pyridin-4-ylphenyl)phenyl]pyrimidine
CID 165168331
2,4-diphenyl-6-[4-[3-[2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 163606051
2,4-dipyridin-4-yl-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 118014097
2-phenyl-4-(4-phenylphenyl)-6-[7-(5-pyridin-4-yl-2-pyridinyl)triphenylen-2-yl]-1,3,5-triazine
CID 134380984
2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenyl-6-pyridin-4-ylpyrimidine
CID 154599981
4-(4-methylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine
CID 138662738
2,4-bis(3-phenylphenyl)-6-triphenylen-2-ylpyrimidine;4,6-bis(3-phenylphenyl)-2-triphenylen-2-ylpyrimidine;2,4-bis(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 158543149
2,4-diphenyl-6-[4-[3-[6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 163452387
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

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-phenyl-6-pyridin-4-ylpyrimidine?
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-phenyl-6-pyridin-4-ylpyrimidine (CID 130267857) 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-phenyl-6-pyridin-4-ylpyrimidine.
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-phenyl-6-pyridin-4-ylpyrimidine?
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-phenyl-6-pyridin-4-ylpyrimidine is c1ccc(-c2nc(-c3ccncc3)cc(-c3ccc4c5ccccc5c5ccccc5c5ccccc5c5ccccc5c4c3)n2)cc1.
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-phenyl-6-pyridin-4-ylpyrimidine?
The InChIKey is ZLZYNLWGAPQWGQ-XUDLILPBSA-N. The full InChI is InChI=1S/C45H29N3/c1-2-12-31(13-3-1)45-47-43(30-24-26-46-27-25-30)29-44(48-45)32-22-23-41-39-20-9-8-18-37(39)35-16-5-4-14-33(35)34-15-6-7-17-36(34)38-19-10-11-21-40(38)42(41)28-32/h1-29H/b34-33-,37-35-,38-36-,41-39-,42-40-.
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-phenyl-6-pyridin-4-ylpyrimidine?
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-phenyl-6-pyridin-4-ylpyrimidine has a molecular weight of 611.75 g/mol, XLogP of 11.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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-phenyl-6-pyridin-4-ylpyrimidine is sourced from PubChem (CID 130267857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).