2-(3-naphtho[1,2-b][1]benzofuran-9-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)pyrimidine

C50H32N2O — CID 168730388

IUPAC2-(3-naphtho[1,2-b][1]benzofuran-9-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cc(-c5ccccc5)cc(-c5ccc6c(c5)oc5c7ccccc7ccc65)c4)n3)cc2)cc1
InChIInChI=1S/C50H32N2O/c1-4-12-33(13-5-1)35-20-22-38(23-21-35)47-32-46(37-17-8-3-9-18-37)51-50(52-47)42-29-40(34-14-6-2-7-15-34)28-41(30-42)39-25-26-44-45-27-24-36-16-10-11-19-43(36)49(45)53-48(44)31-39/h1-32H
InChIKeyMFCPFBWIPIJZSO-UHFFFAOYSA-N
MW676.82 g/mol
LogP13.53
Rot. Bonds6

About 2-(3-naphtho[1,2-b][1]benzofuran-9-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)pyrimidine

2-(3-naphtho[1,2-b][1]benzofuran-9-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 168730388) has the molecular formula C50H32N2O and a molecular weight of 676.82 g/mol. Its IUPAC name is 2-(3-naphtho[1,2-b][1]benzofuran-9-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name2-(3-naphtho[1,2-b][1]benzofuran-9-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
PubChem CID168730388
Molecular FormulaC50H32N2O
Molecular Weight676.82 g/mol
Exact Mass676.25
IUPAC Name2-(3-naphtho[1,2-b][1]benzofuran-9-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cc(-c5ccccc5)cc(-c5ccc6c(c5)oc5c7ccccc7ccc65)c4)n3)cc2)cc1
InChIInChI=1S/C50H32N2O/c1-4-12-33(13-5-1)35-20-22-38(23-21-35)47-32-46(37-17-8-3-9-18-37)51-50(52-47)42-29-40(34-14-6-2-7-15-34)28-41(30-42)39-25-26-44-45-27-24-36-16-10-11-19-43(36)49(45)53-48(44)31-39/h1-32H
InChIKeyMFCPFBWIPIJZSO-UHFFFAOYSA-N
XLogP13.53
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine;2-[3-[3-(6-naphtho[1,2-b][1]benzofuran-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-[3-[3-(6-naphtho[1,2-b][1]benzofuran-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 162042107
2,4-dinaphthalen-2-yl-6-[3-[3-(6-naphtho[1,2-b][1]benzofuran-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine
CID 154614133
4-[3-(3-naphtho[1,2-b][1]benzofuran-8-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 142293803
4-(3-dibenzofuran-3-yl-5-phenylphenyl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine
CID 171583122
2-phenyl-4-[4-(9-phenylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-6-(3-phenylphenyl)pyrimidine
CID 164834762
4-[5-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-9-yl]-2,6-diphenylpyrimidine
CID 169048858
2-[3-[3-(6-naphtho[1,2-b][1]benzofuran-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 154613855
2,4-diphenyl-6-[3-(5-phenylnaphtho[1,2-b][1]benzofuran-9-yl)phenyl]pyrimidine
CID 164835302
4-(3-dibenzofuran-3-yl-5-phenylphenyl)-2-(4-naphthalen-2-ylphenyl)-6-phenylpyrimidine
CID 171583004
2-dibenzofuran-3-yl-4-[3-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine;2,4-di(dibenzofuran-3-yl)-6-[3-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine;2-[3-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-naphtho[1,2-b][1]benzofuran-9-yl-6-phenyl-1,3,5-triazine;2-[3-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-naphtho[2,3-b][1]benzofuran-3-yl-6-phenyl-1,3,5-triazine
CID 158877540
2-(8-naphtho[1,2-b][1]benzofuran-9-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 163425897
2-naphtho[1,2-b][1]benzofuran-9-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 174365013

Frequently Asked Questions

What is the IUPAC name of 2-(3-naphtho[1,2-b][1]benzofuran-9-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 2-(3-naphtho[1,2-b][1]benzofuran-9-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)pyrimidine (CID 168730388) is 2-(3-naphtho[1,2-b][1]benzofuran-9-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 2-(3-naphtho[1,2-b][1]benzofuran-9-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 2-(3-naphtho[1,2-b][1]benzofuran-9-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cc(-c5ccccc5)cc(-c5ccc6c(c5)oc5c7ccccc7ccc65)c4)n3)cc2)cc1.
What is the InChIKey of 2-(3-naphtho[1,2-b][1]benzofuran-9-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is MFCPFBWIPIJZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2O/c1-4-12-33(13-5-1)35-20-22-38(23-21-35)47-32-46(37-17-8-3-9-18-37)51-50(52-47)42-29-40(34-14-6-2-7-15-34)28-41(30-42)39-25-26-44-45-27-24-36-16-10-11-19-43(36)49(45)53-48(44)31-39/h1-32H.
What are the key properties of 2-(3-naphtho[1,2-b][1]benzofuran-9-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)pyrimidine?
2-(3-naphtho[1,2-b][1]benzofuran-9-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 676.82 g/mol, XLogP of 13.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-naphtho[1,2-b][1]benzofuran-9-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 168730388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).