1-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-6-phenyl-4a,9a-dihydroanthracen-9-yl]-4a,9b-dihydrodibenzofuran

C44H36O — CID 171420669

IUPAC1-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-6-phenyl-4a,9a-dihydroanthracen-9-yl]-4a,9b-dihydrodibenzofuran
SMILESC1=CCCC(C2=CC=C(C3=c4cc(-c5ccccc5)ccc4=C(C4=CC=CC5Oc6ccccc6C45)C4C=CC=CC34)CC2)=C1
InChIInChI=1S/C44H36O/c1-3-12-29(13-4-1)31-22-24-32(25-23-31)42-34-16-7-8-17-35(34)43(36-27-26-33(28-39(36)42)30-14-5-2-6-15-30)38-19-11-21-41-44(38)37-18-9-10-20-40(37)45-41/h1-3,5-12,14-22,24,26-28,34-35,41,44H,4,13,23,25H2
InChIKeyVWDBIHSATCHQTG-UHFFFAOYSA-N
MW580.77 g/mol
LogP8.99
Rot. Bonds4

About 1-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-6-phenyl-4a,9a-dihydroanthracen-9-yl]-4a,9b-dihydrodibenzofuran

1-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-6-phenyl-4a,9a-dihydroanthracen-9-yl]-4a,9b-dihydrodibenzofuran (PubChem CID 171420669) has the molecular formula C44H36O and a molecular weight of 580.77 g/mol. Its IUPAC name is 1-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-6-phenyl-4a,9a-dihydroanthracen-9-yl]-4a,9b-dihydrodibenzofuran.

Molecular Properties

Compound Name1-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-6-phenyl-4a,9a-dihydroanthracen-9-yl]-4a,9b-dihydrodibenzofuran
PubChem CID171420669
Molecular FormulaC44H36O
Molecular Weight580.77 g/mol
Exact Mass580.28
IUPAC Name1-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-6-phenyl-4a,9a-dihydroanthracen-9-yl]-4a,9b-dihydrodibenzofuran
SMILESC1=CCCC(C2=CC=C(C3=c4cc(-c5ccccc5)ccc4=C(C4=CC=CC5Oc6ccccc6C45)C4C=CC=CC34)CC2)=C1
InChIInChI=1S/C44H36O/c1-3-12-29(13-4-1)31-22-24-32(25-23-31)42-34-16-7-8-17-35(34)43(36-27-26-33(28-39(36)42)30-14-5-2-6-15-30)38-19-11-21-41-44(38)37-18-9-10-20-40(37)45-41/h1-3,5-12,14-22,24,26-28,34-35,41,44H,4,13,23,25H2
InChIKeyVWDBIHSATCHQTG-UHFFFAOYSA-N
XLogP8.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.77
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-6-phenyl-4a,9a-dihydroanthracen-9-yl]-4a,9b-dihydrodibenzofuran with MolForge

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Related Compounds

2-phenyl-4-(4-phenylphenyl)-6-[7-(4-phenylphenyl)-4a,9b-dihydrodibenzofuran-1-yl]-1,3,5-triazine
CID 167184052
N-cyclohexa-1,3-dien-1-yl-4-(5-methyl-9,10-diphenyl-5,10a-dihydroanthracen-2-yl)-N-phenylaniline
CID 155396357
2-[7-(4a,9b-dihydrodibenzofuran-1-yl)-1,2-dihydronaphthalen-2-yl]-4-cyclohexa-1,3-dien-1-yl-6-phenanthren-9-yl-1,3,5-triazine
CID 167007559
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
2-[2-(4a,9b-dihydrodibenzofuran-1-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 166741609
2-(8-naphthalen-2-yl-4a,9b-dihydrodibenzofuran-1-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 170021922
10-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-9-(4-naphthalen-2-ylphenyl)-2-phenyl-4a,9a-dihydroanthracene
CID 90728902
N-[4-[4-(5a,9a-dihydrodibenzofuran-2-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 129301089
9-[4-[2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,3-dien-1-yl]-10-(4b,8a-dihydrophenanthren-9-yl)-4a,9a-dihydroanthracene
CID 123648265
9-cyclohexa-1,3-dien-1-yl-10-(2-phenylcyclodeca-3,5,7-trien-1-yl)-4a,9a-dihydroanthracene
CID 90929043
7,12-di(cyclohexa-1,3-dien-1-yl)-3,4,6a,12a-tetrahydrobenzo[a]anthracene
CID 123230629
2-[4-(7-naphthalen-2-yl-4a,9b-dihydrodibenzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 170424177

Frequently Asked Questions

What is the IUPAC name of 1-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-6-phenyl-4a,9a-dihydroanthracen-9-yl]-4a,9b-dihydrodibenzofuran?
The IUPAC name of 1-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-6-phenyl-4a,9a-dihydroanthracen-9-yl]-4a,9b-dihydrodibenzofuran (CID 171420669) is 1-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-6-phenyl-4a,9a-dihydroanthracen-9-yl]-4a,9b-dihydrodibenzofuran.
What is the SMILES notation for 1-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-6-phenyl-4a,9a-dihydroanthracen-9-yl]-4a,9b-dihydrodibenzofuran?
The canonical SMILES for 1-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-6-phenyl-4a,9a-dihydroanthracen-9-yl]-4a,9b-dihydrodibenzofuran is C1=CCCC(C2=CC=C(C3=c4cc(-c5ccccc5)ccc4=C(C4=CC=CC5Oc6ccccc6C45)C4C=CC=CC34)CC2)=C1.
What is the InChIKey of 1-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-6-phenyl-4a,9a-dihydroanthracen-9-yl]-4a,9b-dihydrodibenzofuran?
The InChIKey is VWDBIHSATCHQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36O/c1-3-12-29(13-4-1)31-22-24-32(25-23-31)42-34-16-7-8-17-35(34)43(36-27-26-33(28-39(36)42)30-14-5-2-6-15-30)38-19-11-21-41-44(38)37-18-9-10-20-40(37)45-41/h1-3,5-12,14-22,24,26-28,34-35,41,44H,4,13,23,25H2.
What are the key properties of 1-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-6-phenyl-4a,9a-dihydroanthracen-9-yl]-4a,9b-dihydrodibenzofuran?
1-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-6-phenyl-4a,9a-dihydroanthracen-9-yl]-4a,9b-dihydrodibenzofuran has a molecular weight of 580.77 g/mol, XLogP of 8.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-6-phenyl-4a,9a-dihydroanthracen-9-yl]-4a,9b-dihydrodibenzofuran is sourced from PubChem (CID 171420669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).