7-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]-2-phenyl-1,3-benzoxazole

C41H25N5O — CID 170681499

IUPAC7-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]-2-phenyl-1,3-benzoxazole
SMILESc1ccc(-c2nc3cccc(-c4nc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)n4)c3o2)cc1
InChIInChI=1S/C41H25N5O/c1-2-13-26(14-3-1)41-42-32-20-12-19-31(39(32)47-41)40-43-37(45-33-21-8-4-15-27(33)28-16-5-9-22-34(28)45)25-38(44-40)46-35-23-10-6-17-29(35)30-18-7-11-24-36(30)46/h1-25H
InChIKeyVBSGACCFTGUZDR-UHFFFAOYSA-N
MW603.69 g/mol
LogP10.15
Rot. Bonds4

About 7-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]-2-phenyl-1,3-benzoxazole

7-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]-2-phenyl-1,3-benzoxazole (PubChem CID 170681499) has the molecular formula C41H25N5O and a molecular weight of 603.69 g/mol. Its IUPAC name is 7-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]-2-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name7-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]-2-phenyl-1,3-benzoxazole
PubChem CID170681499
Molecular FormulaC41H25N5O
Molecular Weight603.69 g/mol
Exact Mass603.21
IUPAC Name7-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]-2-phenyl-1,3-benzoxazole
SMILESc1ccc(-c2nc3cccc(-c4nc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)n4)c3o2)cc1
InChIInChI=1S/C41H25N5O/c1-2-13-26(14-3-1)41-42-32-20-12-19-31(39(32)47-41)40-43-37(45-33-21-8-4-15-27(33)28-16-5-9-22-34(28)45)25-38(44-40)46-35-23-10-6-17-29(35)30-18-7-11-24-36(30)46/h1-25H
InChIKeyVBSGACCFTGUZDR-UHFFFAOYSA-N
XLogP10.15
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-1,3-benzoxazole
CID 176756169
7-(4-carbazol-9-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-2-phenyl-1,3-benzoxazole
CID 176756155
2-phenyl-7-[4-(3-phenylcarbazol-9-yl)-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole
CID 176756284
2-phenyl-7-[4-(9-phenylcarbazol-3-yl)-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole
CID 176756301
7-(4-carbazol-9-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)-2-phenyl-1,3-benzoxazole
CID 170681680
7-[4-carbazol-9-yl-6-(1-phenyldibenzofuran-4-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole
CID 176756196
2-phenyl-7-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole
CID 166582921
2-phenyl-7-[4-phenyl-6-(11-quinolin-2-ylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole
CID 166583361
2-phenyl-7-[3-[4-(4-phenylcarbazol-9-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 176756303
2-phenyl-7-[12-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole
CID 166582816
7-[4-carbazol-9-yl-6-(9,9-diphenylfluoren-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole
CID 176756280
2-phenyl-7-[4-[3-[3-[4-(9-phenylcarbazol-4-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 170681673

Frequently Asked Questions

What is the IUPAC name of 7-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]-2-phenyl-1,3-benzoxazole?
The IUPAC name of 7-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]-2-phenyl-1,3-benzoxazole (CID 170681499) is 7-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]-2-phenyl-1,3-benzoxazole.
What is the SMILES notation for 7-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]-2-phenyl-1,3-benzoxazole?
The canonical SMILES for 7-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]-2-phenyl-1,3-benzoxazole is c1ccc(-c2nc3cccc(-c4nc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)n4)c3o2)cc1.
What is the InChIKey of 7-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]-2-phenyl-1,3-benzoxazole?
The InChIKey is VBSGACCFTGUZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5O/c1-2-13-26(14-3-1)41-42-32-20-12-19-31(39(32)47-41)40-43-37(45-33-21-8-4-15-27(33)28-16-5-9-22-34(28)45)25-38(44-40)46-35-23-10-6-17-29(35)30-18-7-11-24-36(30)46/h1-25H.
What are the key properties of 7-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]-2-phenyl-1,3-benzoxazole?
7-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]-2-phenyl-1,3-benzoxazole has a molecular weight of 603.69 g/mol, XLogP of 10.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]-2-phenyl-1,3-benzoxazole is sourced from PubChem (CID 170681499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).