2-phenyl-6-[9-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluoren-9-yl]-1,3-benzoxazole

C60H39N3O — CID 146581854

IUPAC2-phenyl-6-[9-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluoren-9-yl]-1,3-benzoxazole
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C6(c7ccc8nc(-c9ccccc9)oc8c7)c7ccccc7-c7ccccc76)cc5)cc4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C60H39N3O/c1-4-14-40(15-5-1)41-24-28-44(29-25-41)55-39-56(62-58(61-55)46-16-6-2-7-17-46)45-30-26-42(27-31-45)43-32-34-48(35-33-43)60(52-22-12-10-20-50(52)51-21-11-13-23-53(51)60)49-36-37-54-57(38-49)64-59(63-54)47-18-8-3-9-19-47/h1-39H
InChIKeyZVDQQXRUKXHCQP-UHFFFAOYSA-N
MW817.99 g/mol
LogP14.98
Rot. Bonds8

About 2-phenyl-6-[9-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluoren-9-yl]-1,3-benzoxazole

2-phenyl-6-[9-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluoren-9-yl]-1,3-benzoxazole (PubChem CID 146581854) has the molecular formula C60H39N3O and a molecular weight of 817.99 g/mol. Its IUPAC name is 2-phenyl-6-[9-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluoren-9-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-phenyl-6-[9-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluoren-9-yl]-1,3-benzoxazole
PubChem CID146581854
Molecular FormulaC60H39N3O
Molecular Weight817.99 g/mol
Exact Mass817.31
IUPAC Name2-phenyl-6-[9-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluoren-9-yl]-1,3-benzoxazole
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C6(c7ccc8nc(-c9ccccc9)oc8c7)c7ccccc7-c7ccccc76)cc5)cc4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C60H39N3O/c1-4-14-40(15-5-1)41-24-28-44(29-25-41)55-39-56(62-58(61-55)46-16-6-2-7-17-46)45-30-26-42(27-31-45)43-32-34-48(35-33-43)60(52-22-12-10-20-50(52)51-21-11-13-23-53(51)60)49-36-37-54-57(38-49)64-59(63-54)47-18-8-3-9-19-47/h1-39H
InChIKeyZVDQQXRUKXHCQP-UHFFFAOYSA-N
XLogP14.98
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.99
LogP ≤ 514.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]fluoren-9-yl]-2-phenyl-1,3-benzoxazole
CID 146582036
2-phenyl-6-(9-phenylfluoren-9-yl)-1,3-benzoxazole
CID 146581616
6-[9-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]fluoren-9-yl]-2-phenyl-1,3-benzoxazole
CID 146581619
6-[9-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]fluoren-9-yl]-2-phenyl-1,3-benzoxazole
CID 146582063
6-[9-[4-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]phenyl]fluoren-9-yl]-2-phenyl-1,3-benzoxazole
CID 147892572
6-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzoxazole
CID 147790794
2,4-diphenyl-6-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 130375062
2-phenyl-5-[9-(2-phenyl-1,3-benzoxazol-5-yl)fluoren-9-yl]-1,3-benzoxazole
CID 171048416
9,9-dimethyl-N-[4-[9-(2-phenyl-1,3-benzoxazol-6-yl)fluoren-9-yl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 146581624
2-phenyl-6-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 153017614
9,9-dimethyl-N-phenyl-N-[4-[4-[9-(2-phenyl-1,3-benzoxazol-6-yl)fluoren-9-yl]phenyl]phenyl]fluoren-2-amine
CID 146581867
4-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 134272105

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-[9-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluoren-9-yl]-1,3-benzoxazole?
The IUPAC name of 2-phenyl-6-[9-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluoren-9-yl]-1,3-benzoxazole (CID 146581854) is 2-phenyl-6-[9-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluoren-9-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-phenyl-6-[9-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluoren-9-yl]-1,3-benzoxazole?
The canonical SMILES for 2-phenyl-6-[9-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluoren-9-yl]-1,3-benzoxazole is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C6(c7ccc8nc(-c9ccccc9)oc8c7)c7ccccc7-c7ccccc76)cc5)cc4)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 2-phenyl-6-[9-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluoren-9-yl]-1,3-benzoxazole?
The InChIKey is ZVDQQXRUKXHCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39N3O/c1-4-14-40(15-5-1)41-24-28-44(29-25-41)55-39-56(62-58(61-55)46-16-6-2-7-17-46)45-30-26-42(27-31-45)43-32-34-48(35-33-43)60(52-22-12-10-20-50(52)51-21-11-13-23-53(51)60)49-36-37-54-57(38-49)64-59(63-54)47-18-8-3-9-19-47/h1-39H.
What are the key properties of 2-phenyl-6-[9-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluoren-9-yl]-1,3-benzoxazole?
2-phenyl-6-[9-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluoren-9-yl]-1,3-benzoxazole has a molecular weight of 817.99 g/mol, XLogP of 14.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-[9-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluoren-9-yl]-1,3-benzoxazole is sourced from PubChem (CID 146581854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).