1',3'-bis(3-phenylphenyl)-3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[1,3-benzoxazole-2,2'-benzimidazole]

C59H41N5O — CID 166683696

IUPAC1',3'-bis(3-phenylphenyl)-3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[1,3-benzoxazole-2,2'-benzimidazole]
SMILESc1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(N4c5ccccc5OC45N(c4cccc(-c6ccccc6)c4)c4ccccc4N5c4cccc(-c5ccccc5)c4)n3)c2)cc1
InChIInChI=1S/C59H41N5O/c1-5-20-42(21-6-1)46-28-17-31-49(38-46)53-41-52(45-26-11-4-12-27-45)60-58(61-53)64-56-36-15-16-37-57(56)65-59(64)62(50-32-18-29-47(39-50)43-22-7-2-8-23-43)54-34-13-14-35-55(54)63(59)51-33-19-30-48(40-51)44-24-9-3-10-25-44/h1-41H
InChIKeySDYINCXSXMFUGJ-UHFFFAOYSA-N
MW836.01 g/mol
LogP14.94
Rot. Bonds8

About 1',3'-bis(3-phenylphenyl)-3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[1,3-benzoxazole-2,2'-benzimidazole]

1',3'-bis(3-phenylphenyl)-3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[1,3-benzoxazole-2,2'-benzimidazole] (PubChem CID 166683696) has the molecular formula C59H41N5O and a molecular weight of 836.01 g/mol. Its IUPAC name is 1',3'-bis(3-phenylphenyl)-3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[1,3-benzoxazole-2,2'-benzimidazole].

Molecular Properties

Compound Name1',3'-bis(3-phenylphenyl)-3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[1,3-benzoxazole-2,2'-benzimidazole]
PubChem CID166683696
Molecular FormulaC59H41N5O
Molecular Weight836.01 g/mol
Exact Mass835.33
IUPAC Name1',3'-bis(3-phenylphenyl)-3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[1,3-benzoxazole-2,2'-benzimidazole]
SMILESc1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(N4c5ccccc5OC45N(c4cccc(-c6ccccc6)c4)c4ccccc4N5c4cccc(-c5ccccc5)c4)n3)c2)cc1
InChIInChI=1S/C59H41N5O/c1-5-20-42(21-6-1)46-28-17-31-49(38-46)53-41-52(45-26-11-4-12-27-45)60-58(61-53)64-56-36-15-16-37-57(56)65-59(64)62(50-32-18-29-47(39-50)43-22-7-2-8-23-43)54-34-13-14-35-55(54)63(59)51-33-19-30-48(40-51)44-24-9-3-10-25-44/h1-41H
InChIKeySDYINCXSXMFUGJ-UHFFFAOYSA-N
XLogP14.94
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.01
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-bis(3-phenylphenyl)-6-[3-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 154614371
2-(6-phenylnaphthalen-2-yl)-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidine
CID 170219577
10-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenoxazine;10-[3-phenoxazin-10-yl-5-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenoxazine;10-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenoxazine;10-[4-(6-phenyl-2-pyridinyl)phenyl]phenoxazine
CID 159777799
10-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenoxazin-10-ylphenyl]phenoxazine;10-[3-phenoxazin-10-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenoxazine;10-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenoxazine
CID 159209827
2,4-diphenyl-6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;bis(2,4-diphenyl-6-[4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine)
CID 163726860
2,4-diphenyl-6-[3-[3-[6-phenyl-2-[3-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 154613882
2-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 165105131
3,3,4,4-tetramethyl-1-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 177144976
6-[4-(3-phenoxazin-10-ylphenyl)phenyl]pyridine-2-carbonitrile
CID 146543442
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731
2,6-diphenyl-4-[3-(3-phenylphenyl)phenyl]pyridine
CID 58943255
4-methyl-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyridine
CID 138661699

Frequently Asked Questions

What is the IUPAC name of 1',3'-bis(3-phenylphenyl)-3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[1,3-benzoxazole-2,2'-benzimidazole]?
The IUPAC name of 1',3'-bis(3-phenylphenyl)-3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[1,3-benzoxazole-2,2'-benzimidazole] (CID 166683696) is 1',3'-bis(3-phenylphenyl)-3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[1,3-benzoxazole-2,2'-benzimidazole].
What is the SMILES notation for 1',3'-bis(3-phenylphenyl)-3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[1,3-benzoxazole-2,2'-benzimidazole]?
The canonical SMILES for 1',3'-bis(3-phenylphenyl)-3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[1,3-benzoxazole-2,2'-benzimidazole] is c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(N4c5ccccc5OC45N(c4cccc(-c6ccccc6)c4)c4ccccc4N5c4cccc(-c5ccccc5)c4)n3)c2)cc1.
What is the InChIKey of 1',3'-bis(3-phenylphenyl)-3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[1,3-benzoxazole-2,2'-benzimidazole]?
The InChIKey is SDYINCXSXMFUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H41N5O/c1-5-20-42(21-6-1)46-28-17-31-49(38-46)53-41-52(45-26-11-4-12-27-45)60-58(61-53)64-56-36-15-16-37-57(56)65-59(64)62(50-32-18-29-47(39-50)43-22-7-2-8-23-43)54-34-13-14-35-55(54)63(59)51-33-19-30-48(40-51)44-24-9-3-10-25-44/h1-41H.
What are the key properties of 1',3'-bis(3-phenylphenyl)-3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[1,3-benzoxazole-2,2'-benzimidazole]?
1',3'-bis(3-phenylphenyl)-3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[1,3-benzoxazole-2,2'-benzimidazole] has a molecular weight of 836.01 g/mol, XLogP of 14.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1',3'-bis(3-phenylphenyl)-3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[1,3-benzoxazole-2,2'-benzimidazole] is sourced from PubChem (CID 166683696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).