2-(26-oxahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine

C50H32N4O — CID 134571987

IUPAC2-(26-oxahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccnc4)nc3)nc(-c3ccc4c(c3)-c3ccccc3Oc3ccccc3-c3ccccc3-c3ccccc3-4)n2)cc1
InChIInChI=1S/C50H32N4O/c1-2-13-33(14-3-1)46-30-47(36-25-27-45(52-32-36)35-15-12-28-51-31-35)54-50(53-46)34-24-26-41-39-18-5-4-16-37(39)38-17-6-7-19-40(38)42-20-8-10-22-48(42)55-49-23-11-9-21-43(49)44(41)29-34/h1-32H
InChIKeyNPYRYCCJVDGWLF-UHFFFAOYSA-N
MW704.83 g/mol
LogP12.71
Rot. Bonds4

About 2-(26-oxahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine

2-(26-oxahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine (PubChem CID 134571987) has the molecular formula C50H32N4O and a molecular weight of 704.83 g/mol. Its IUPAC name is 2-(26-oxahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine.

Molecular Properties

Compound Name2-(26-oxahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine
PubChem CID134571987
Molecular FormulaC50H32N4O
Molecular Weight704.83 g/mol
Exact Mass704.26
IUPAC Name2-(26-oxahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccnc4)nc3)nc(-c3ccc4c(c3)-c3ccccc3Oc3ccccc3-c3ccccc3-c3ccccc3-4)n2)cc1
InChIInChI=1S/C50H32N4O/c1-2-13-33(14-3-1)46-30-47(36-25-27-45(52-32-36)35-15-12-28-51-31-35)54-50(53-46)34-24-26-41-39-18-5-4-16-37(39)38-17-6-7-19-40(38)42-20-8-10-22-48(42)55-49-23-11-9-21-43(49)44(41)29-34/h1-32H
InChIKeyNPYRYCCJVDGWLF-UHFFFAOYSA-N
XLogP12.71
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(26-oxahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine with MolForge

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Related Compounds

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
4-(26-oxahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)-2-phenyl-6-(2-phenylpyrimidin-5-yl)pyrimidine
CID 134572090
4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)-2-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-2-ylpyrimidine
CID 134253270
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-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 164937031
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-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 134571958
4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)-2-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine
CID 134253329
4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)-2-spiro[fluoreno[3,2-b][1]benzothiole-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 134573636
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(5-pyridin-3-yl-2-pyridinyl)phenyl]phenyl]-1,3,5-triazine
CID 134380728
2-phenyl-4-(4-phenylphenyl)-6-[3-[4-(6-pyridin-3-yl-3-pyridinyl)phenyl]phenyl]-1,3,5-triazine
CID 134380773
4-(12,12-dimethylspiro[indeno[1,2-b]fluorene-6,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-6-phenyl-2-(6-pyridin-3-yl-3-pyridinyl)pyrimidine
CID 134574324
2,4-diphenyl-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-ylpyrimidine;11-(4-isocyanophenyl)spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene];4-phenyl-2-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-ylquinazoline;2-pyridin-3-yl-5-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-ylpyridine
CID 158973947

Frequently Asked Questions

What is the IUPAC name of 2-(26-oxahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine?
The IUPAC name of 2-(26-oxahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine (CID 134571987) is 2-(26-oxahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine.
What is the SMILES notation for 2-(26-oxahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine?
The canonical SMILES for 2-(26-oxahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4cccnc4)nc3)nc(-c3ccc4c(c3)-c3ccccc3Oc3ccccc3-c3ccccc3-c3ccccc3-4)n2)cc1.
What is the InChIKey of 2-(26-oxahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine?
The InChIKey is NPYRYCCJVDGWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4O/c1-2-13-33(14-3-1)46-30-47(36-25-27-45(52-32-36)35-15-12-28-51-31-35)54-50(53-46)34-24-26-41-39-18-5-4-16-37(39)38-17-6-7-19-40(38)42-20-8-10-22-48(42)55-49-23-11-9-21-43(49)44(41)29-34/h1-32H.
What are the key properties of 2-(26-oxahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine?
2-(26-oxahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine has a molecular weight of 704.83 g/mol, XLogP of 12.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(26-oxahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine is sourced from PubChem (CID 134571987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).