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

C44H30N2O — CID 166867321

IUPAC2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[1-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidine
SMILESC1=CCCC(c2nc(-c3ccccc3)cc(-c3ccc(-c4ccc(-c5ccccc5)cc4)c4c3oc3cc5ccccc5cc34)n2)=C1
InChIInChI=1S/C44H30N2O/c1-4-12-29(13-5-1)30-20-22-31(23-21-30)36-24-25-37(43-42(36)38-26-34-18-10-11-19-35(34)27-41(38)47-43)40-28-39(32-14-6-2-7-15-32)45-44(46-40)33-16-8-3-9-17-33/h1-8,10-16,18-28H,9,17H2
InChIKeyAJWNDRYSMUILLB-UHFFFAOYSA-N
MW602.74 g/mol
LogP11.93
Rot. Bonds5

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

2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[1-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidine (PubChem CID 166867321) has the molecular formula C44H30N2O and a molecular weight of 602.74 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[1-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidine.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[1-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidine
PubChem CID166867321
Molecular FormulaC44H30N2O
Molecular Weight602.74 g/mol
Exact Mass602.24
IUPAC Name2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[1-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidine
SMILESC1=CCCC(c2nc(-c3ccccc3)cc(-c3ccc(-c4ccc(-c5ccccc5)cc4)c4c3oc3cc5ccccc5cc34)n2)=C1
InChIInChI=1S/C44H30N2O/c1-4-12-29(13-5-1)30-20-22-31(23-21-30)36-24-25-37(43-42(36)38-26-34-18-10-11-19-35(34)27-41(38)47-43)40-28-39(32-14-6-2-7-15-32)45-44(46-40)33-16-8-3-9-17-33/h1-8,10-16,18-28H,9,17H2
InChIKeyAJWNDRYSMUILLB-UHFFFAOYSA-N
XLogP11.93
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-naphthalen-2-ylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]-4,6-diphenylpyrimidine
CID 169294610
2,4-diphenyl-6-[4-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)naphthalen-1-yl]pyrimidine
CID 166975307
4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine
CID 166975321
3-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-N,N-bis(4-phenylphenyl)aniline
CID 170297555
4-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-2-(4-dibenzofuran-3-ylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)pyrimidine
CID 175619689
2-phenyl-4-(4-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 165043590
2-[4-(4-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)phenyl]-4,6-diphenylpyrimidine
CID 166975065
2-cyclohexa-1,3-dien-1-yl-4-dibenzofuran-4-yl-6-(7,9-diphenyldibenzofuran-2-yl)-1,3,5-triazine
CID 171430910
2-[4-(2-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,8-diphenylquinazoline
CID 146332174
4-(1-dibenzofuran-3-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine
CID 159720364
2,4-bis(4-phenylphenyl)-6-[4-(2-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-1,3,5-triazine
CID 163672601
2-naphthalen-2-yl-4-phenyl-6-[4-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)phenyl]-1,3,5-triazine
CID 166867460

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[1-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidine?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[1-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidine (CID 166867321) is 2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[1-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidine.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[1-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidine?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[1-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidine is C1=CCCC(c2nc(-c3ccccc3)cc(-c3ccc(-c4ccc(-c5ccccc5)cc4)c4c3oc3cc5ccccc5cc34)n2)=C1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[1-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidine?
The InChIKey is AJWNDRYSMUILLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N2O/c1-4-12-29(13-5-1)30-20-22-31(23-21-30)36-24-25-37(43-42(36)38-26-34-18-10-11-19-35(34)27-41(38)47-43)40-28-39(32-14-6-2-7-15-32)45-44(46-40)33-16-8-3-9-17-33/h1-8,10-16,18-28H,9,17H2.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[1-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidine?
2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[1-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidine has a molecular weight of 602.74 g/mol, XLogP of 11.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[1-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidine is sourced from PubChem (CID 166867321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).