2-[4-[6-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole

C45H33N3O — CID 170046631

IUPAC2-[4-[6-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
SMILESC1=C(c2cccc3ccccc23)CCC(c2cc(-c3ccc(-c4nc5ccccc5o4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)C1
InChIInChI=1S/C45H33N3O/c1-2-9-30(10-3-1)31-17-25-36(26-18-31)44-46-41(34-21-19-33(20-22-34)39-14-8-12-32-11-4-5-13-38(32)39)29-42(47-44)35-23-27-37(28-24-35)45-48-40-15-6-7-16-43(40)49-45/h1-19,23-29,34H,20-22H2
InChIKeyZDKWANDSKMFDDC-UHFFFAOYSA-N
MW631.78 g/mol
LogP11.79
Rot. Bonds6

About 2-[4-[6-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole

2-[4-[6-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole (PubChem CID 170046631) has the molecular formula C45H33N3O and a molecular weight of 631.78 g/mol. Its IUPAC name is 2-[4-[6-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[6-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
PubChem CID170046631
Molecular FormulaC45H33N3O
Molecular Weight631.78 g/mol
Exact Mass631.26
IUPAC Name2-[4-[6-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
SMILESC1=C(c2cccc3ccccc23)CCC(c2cc(-c3ccc(-c4nc5ccccc5o4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)C1
InChIInChI=1S/C45H33N3O/c1-2-9-30(10-3-1)31-17-25-36(26-18-31)44-46-41(34-21-19-33(20-22-34)39-14-8-12-32-11-4-5-13-38(32)39)29-42(47-44)35-23-27-37(28-24-35)45-48-40-15-6-7-16-43(40)49-45/h1-19,23-29,34H,20-22H2
InChIKeyZDKWANDSKMFDDC-UHFFFAOYSA-N
XLogP11.79
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.78
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 170046632
2-phenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole
CID 153310290
2-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 170681641
2-[4-[4-[4-dibenzofuran-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3-benzoxazole
CID 170681623
2-phenyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 146719610
2-phenyl-6-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 153017614
5-[1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenyl-1,3-benzoxazole
CID 174332746
2-[9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]dibenzofuran-3-yl]-1,3-benzoxazole
CID 147695392
6-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzoxazole
CID 147790794
6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-naphthalen-1-ylphenyl]-2-phenyl-1,3-benzoxazole
CID 149079954
4-[3-dibenzofuran-2-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171583329
2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-3,5-dinaphthalen-1-yl-2-pyridinyl]phenyl]-1,3-benzoxazole
CID 130440894

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[6-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole (CID 170046631) is 2-[4-[6-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[6-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[6-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole is C1=C(c2cccc3ccccc23)CCC(c2cc(-c3ccc(-c4nc5ccccc5o4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)C1.
What is the InChIKey of 2-[4-[6-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole?
The InChIKey is ZDKWANDSKMFDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3O/c1-2-9-30(10-3-1)31-17-25-36(26-18-31)44-46-41(34-21-19-33(20-22-34)39-14-8-12-32-11-4-5-13-38(32)39)29-42(47-44)35-23-27-37(28-24-35)45-48-40-15-6-7-16-43(40)49-45/h1-19,23-29,34H,20-22H2.
What are the key properties of 2-[4-[6-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole?
2-[4-[6-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole has a molecular weight of 631.78 g/mol, XLogP of 11.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(4-naphthalen-1-ylcyclohex-3-en-1-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 170046631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).