9-[10-(11,11-dimethyl-5,6-dihydrobenzo[a]fluoren-9-yl)anthracen-9-yl]-3-(4-methylphenyl)-1,2,5a,9a-tetrahydrodibenzofuran

C52H42O — CID 146474818

IUPAC9-[10-(11,11-dimethyl-5,6-dihydrobenzo[a]fluoren-9-yl)anthracen-9-yl]-3-(4-methylphenyl)-1,2,5a,9a-tetrahydrodibenzofuran
SMILESCc1ccc(C2=CC3=C(CC2)C2C(c4c5ccccc5c(-c5ccc6c(c5)C(C)(C)C5=C6CCc6ccccc65)c5ccccc45)=CC=CC2O3)cc1
InChIInChI=1S/C52H42O/c1-31-19-21-32(22-20-31)34-24-28-43-47(30-34)53-46-18-10-17-44(50(43)46)49-40-15-8-6-13-38(40)48(39-14-7-9-16-41(39)49)35-25-26-37-42-27-23-33-11-4-5-12-36(33)51(42)52(2,3)45(37)29-35/h4-22,25-26,29-30,46,50H,23-24,27-28H2,1-3H3
InChIKeyKJUBIMWVXUJVSP-UHFFFAOYSA-N
MW682.91 g/mol
LogP13.22
Rot. Bonds3

About 9-[10-(11,11-dimethyl-5,6-dihydrobenzo[a]fluoren-9-yl)anthracen-9-yl]-3-(4-methylphenyl)-1,2,5a,9a-tetrahydrodibenzofuran

9-[10-(11,11-dimethyl-5,6-dihydrobenzo[a]fluoren-9-yl)anthracen-9-yl]-3-(4-methylphenyl)-1,2,5a,9a-tetrahydrodibenzofuran (PubChem CID 146474818) has the molecular formula C52H42O and a molecular weight of 682.91 g/mol. Its IUPAC name is 9-[10-(11,11-dimethyl-5,6-dihydrobenzo[a]fluoren-9-yl)anthracen-9-yl]-3-(4-methylphenyl)-1,2,5a,9a-tetrahydrodibenzofuran.

Molecular Properties

Compound Name9-[10-(11,11-dimethyl-5,6-dihydrobenzo[a]fluoren-9-yl)anthracen-9-yl]-3-(4-methylphenyl)-1,2,5a,9a-tetrahydrodibenzofuran
PubChem CID146474818
Molecular FormulaC52H42O
Molecular Weight682.91 g/mol
Exact Mass682.32
IUPAC Name9-[10-(11,11-dimethyl-5,6-dihydrobenzo[a]fluoren-9-yl)anthracen-9-yl]-3-(4-methylphenyl)-1,2,5a,9a-tetrahydrodibenzofuran
SMILESCc1ccc(C2=CC3=C(CC2)C2C(c4c5ccccc5c(-c5ccc6c(c5)C(C)(C)C5=C6CCc6ccccc65)c5ccccc45)=CC=CC2O3)cc1
InChIInChI=1S/C52H42O/c1-31-19-21-32(22-20-31)34-24-28-43-47(30-34)53-46-18-10-17-44(50(43)46)49-40-15-8-6-13-38(40)48(39-14-7-9-16-41(39)49)35-25-26-37-42-27-23-33-11-4-5-12-36(33)51(42)52(2,3)45(37)29-35/h4-22,25-26,29-30,46,50H,23-24,27-28H2,1-3H3
InChIKeyKJUBIMWVXUJVSP-UHFFFAOYSA-N
XLogP13.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.91
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[10-(11,11-dimethyl-5,6-dihydrobenzo[a]fluoren-9-yl)anthracen-9-yl]-3-(4-methylphenyl)-1,2,5a,9a-tetrahydrodibenzofuran?
The IUPAC name of 9-[10-(11,11-dimethyl-5,6-dihydrobenzo[a]fluoren-9-yl)anthracen-9-yl]-3-(4-methylphenyl)-1,2,5a,9a-tetrahydrodibenzofuran (CID 146474818) is 9-[10-(11,11-dimethyl-5,6-dihydrobenzo[a]fluoren-9-yl)anthracen-9-yl]-3-(4-methylphenyl)-1,2,5a,9a-tetrahydrodibenzofuran.
What is the SMILES notation for 9-[10-(11,11-dimethyl-5,6-dihydrobenzo[a]fluoren-9-yl)anthracen-9-yl]-3-(4-methylphenyl)-1,2,5a,9a-tetrahydrodibenzofuran?
The canonical SMILES for 9-[10-(11,11-dimethyl-5,6-dihydrobenzo[a]fluoren-9-yl)anthracen-9-yl]-3-(4-methylphenyl)-1,2,5a,9a-tetrahydrodibenzofuran is Cc1ccc(C2=CC3=C(CC2)C2C(c4c5ccccc5c(-c5ccc6c(c5)C(C)(C)C5=C6CCc6ccccc65)c5ccccc45)=CC=CC2O3)cc1.
What is the InChIKey of 9-[10-(11,11-dimethyl-5,6-dihydrobenzo[a]fluoren-9-yl)anthracen-9-yl]-3-(4-methylphenyl)-1,2,5a,9a-tetrahydrodibenzofuran?
The InChIKey is KJUBIMWVXUJVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42O/c1-31-19-21-32(22-20-31)34-24-28-43-47(30-34)53-46-18-10-17-44(50(43)46)49-40-15-8-6-13-38(40)48(39-14-7-9-16-41(39)49)35-25-26-37-42-27-23-33-11-4-5-12-36(33)51(42)52(2,3)45(37)29-35/h4-22,25-26,29-30,46,50H,23-24,27-28H2,1-3H3.
What are the key properties of 9-[10-(11,11-dimethyl-5,6-dihydrobenzo[a]fluoren-9-yl)anthracen-9-yl]-3-(4-methylphenyl)-1,2,5a,9a-tetrahydrodibenzofuran?
9-[10-(11,11-dimethyl-5,6-dihydrobenzo[a]fluoren-9-yl)anthracen-9-yl]-3-(4-methylphenyl)-1,2,5a,9a-tetrahydrodibenzofuran has a molecular weight of 682.91 g/mol, XLogP of 13.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[10-(11,11-dimethyl-5,6-dihydrobenzo[a]fluoren-9-yl)anthracen-9-yl]-3-(4-methylphenyl)-1,2,5a,9a-tetrahydrodibenzofuran is sourced from PubChem (CID 146474818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).