7-(1,9,10,12b-tetrahydrobenzo[a]anthracen-8-yl)-3-(3,4-dihydrobenzo[a]anthracen-11-yl)-1,2-dihydrodibenzofuran

C48H36O — CID 88977328

IUPAC7-(1,9,10,12b-tetrahydrobenzo[a]anthracen-8-yl)-3-(3,4-dihydrobenzo[a]anthracen-11-yl)-1,2-dihydrodibenzofuran
SMILESC1=CCC2C(=C1)C=Cc1cc3c(cc12)=CCCC=3c1ccc2c3c(oc2c1)C=C(c1cccc2cc4ccc5c(c4cc12)C=CCC5)CC3
InChIInChI=1S/C48H36O/c1-3-11-37-29(7-1)16-18-34-25-43-32(24-44(34)37)10-6-13-39(43)35-19-21-41-42-22-20-36(27-48(42)49-47(41)26-35)40-14-5-9-31-23-33-17-15-30-8-2-4-12-38(30)46(33)28-45(31)40/h1,3-5,7,9-10,12,14-19,21,23-28,37H,2,6,8,11,13,20,22H2
InChIKeyFWGDMGTZDTYBMP-UHFFFAOYSA-N
MW628.82 g/mol
LogP10.96
Rot. Bonds2

About 7-(1,9,10,12b-tetrahydrobenzo[a]anthracen-8-yl)-3-(3,4-dihydrobenzo[a]anthracen-11-yl)-1,2-dihydrodibenzofuran

7-(1,9,10,12b-tetrahydrobenzo[a]anthracen-8-yl)-3-(3,4-dihydrobenzo[a]anthracen-11-yl)-1,2-dihydrodibenzofuran (PubChem CID 88977328) has the molecular formula C48H36O and a molecular weight of 628.82 g/mol. Its IUPAC name is 7-(1,9,10,12b-tetrahydrobenzo[a]anthracen-8-yl)-3-(3,4-dihydrobenzo[a]anthracen-11-yl)-1,2-dihydrodibenzofuran.

Molecular Properties

Compound Name7-(1,9,10,12b-tetrahydrobenzo[a]anthracen-8-yl)-3-(3,4-dihydrobenzo[a]anthracen-11-yl)-1,2-dihydrodibenzofuran
PubChem CID88977328
Molecular FormulaC48H36O
Molecular Weight628.82 g/mol
Exact Mass628.28
IUPAC Name7-(1,9,10,12b-tetrahydrobenzo[a]anthracen-8-yl)-3-(3,4-dihydrobenzo[a]anthracen-11-yl)-1,2-dihydrodibenzofuran
SMILESC1=CCC2C(=C1)C=Cc1cc3c(cc12)=CCCC=3c1ccc2c3c(oc2c1)C=C(c1cccc2cc4ccc5c(c4cc12)C=CCC5)CC3
InChIInChI=1S/C48H36O/c1-3-11-37-29(7-1)16-18-34-25-43-32(24-44(34)37)10-6-13-39(43)35-19-21-41-42-22-20-36(27-48(42)49-47(41)26-35)40-14-5-9-31-23-33-17-15-30-8-2-4-12-38(30)46(33)28-45(31)40/h1,3-5,7,9-10,12,14-19,21,23-28,37H,2,6,8,11,13,20,22H2
InChIKeyFWGDMGTZDTYBMP-UHFFFAOYSA-N
XLogP10.96
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.82
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-(1,9,10,12b-tetrahydrobenzo[a]anthracen-8-yl)-3-(3,4-dihydrobenzo[a]anthracen-11-yl)-1,2-dihydrodibenzofuran with MolForge

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Related Compounds

3-benzo[a]anthracen-11-yl-8-(1,9,10,12b-tetrahydrobenzo[a]anthracen-11-yl)-5-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-4,4a-dihydro-1,10-phenanthroline
CID 88977321
11-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-1,12b-dihydrobenzo[a]anthracene
CID 123829528
2-(6-dibenzofuran-3-yldibenzofuran-1-yl)-4-(7,8-dihydrophenanthren-2-yl)-6-phenyl-1,3,5-triazine
CID 170009814
8-(7,8-dihydronaphthalen-2-yl)-16-naphthalen-2-yl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene
CID 71058981
12-(1,7,8,8a-tetrahydronaphthalen-1-yl)-6-(7,8-dihydronaphthalen-1-yl)-3-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-7,8-dihydronaphthalen-2-yl]-1,2,10,10a-tetrahydrochrysene
CID 91058968
12-[4-[8-[3-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,9,13,17,19-octaene
CID 174004524
9-methyl-2-(10-naphthalen-1-yl-4,4a-dihydroanthracen-9-yl)-9,10,10a,11-tetrahydronaphtho[2,3-b][1]benzofuran
CID 145280769
2-[2-[4-(9,10-dihydronaphtho[2,3-b][1]benzofuran-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 166656528
4-benzo[a]anthracen-7-yl-2-(5,6-dihydronaphthalen-1-yl)benzenethiol
CID 167274212
2-chloro-4-(8,9-dihydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazine
CID 153130331
9-(2,3-dihydronaphthalen-1-yl)-6-N-(7,8-dihydronaphthalen-2-yl)-10-naphthalen-1-yl-2-N,2-N,6-N-trinaphthalen-2-ylanthracene-2,6-diamine
CID 89178678
2-chloro-4-dibenzofuran-3-yl-6-(5,6-dihydronaphthalen-2-yl)-1,3,5-triazine
CID 142555468

Frequently Asked Questions

What is the IUPAC name of 7-(1,9,10,12b-tetrahydrobenzo[a]anthracen-8-yl)-3-(3,4-dihydrobenzo[a]anthracen-11-yl)-1,2-dihydrodibenzofuran?
The IUPAC name of 7-(1,9,10,12b-tetrahydrobenzo[a]anthracen-8-yl)-3-(3,4-dihydrobenzo[a]anthracen-11-yl)-1,2-dihydrodibenzofuran (CID 88977328) is 7-(1,9,10,12b-tetrahydrobenzo[a]anthracen-8-yl)-3-(3,4-dihydrobenzo[a]anthracen-11-yl)-1,2-dihydrodibenzofuran.
What is the SMILES notation for 7-(1,9,10,12b-tetrahydrobenzo[a]anthracen-8-yl)-3-(3,4-dihydrobenzo[a]anthracen-11-yl)-1,2-dihydrodibenzofuran?
The canonical SMILES for 7-(1,9,10,12b-tetrahydrobenzo[a]anthracen-8-yl)-3-(3,4-dihydrobenzo[a]anthracen-11-yl)-1,2-dihydrodibenzofuran is C1=CCC2C(=C1)C=Cc1cc3c(cc12)=CCCC=3c1ccc2c3c(oc2c1)C=C(c1cccc2cc4ccc5c(c4cc12)C=CCC5)CC3.
What is the InChIKey of 7-(1,9,10,12b-tetrahydrobenzo[a]anthracen-8-yl)-3-(3,4-dihydrobenzo[a]anthracen-11-yl)-1,2-dihydrodibenzofuran?
The InChIKey is FWGDMGTZDTYBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36O/c1-3-11-37-29(7-1)16-18-34-25-43-32(24-44(34)37)10-6-13-39(43)35-19-21-41-42-22-20-36(27-48(42)49-47(41)26-35)40-14-5-9-31-23-33-17-15-30-8-2-4-12-38(30)46(33)28-45(31)40/h1,3-5,7,9-10,12,14-19,21,23-28,37H,2,6,8,11,13,20,22H2.
What are the key properties of 7-(1,9,10,12b-tetrahydrobenzo[a]anthracen-8-yl)-3-(3,4-dihydrobenzo[a]anthracen-11-yl)-1,2-dihydrodibenzofuran?
7-(1,9,10,12b-tetrahydrobenzo[a]anthracen-8-yl)-3-(3,4-dihydrobenzo[a]anthracen-11-yl)-1,2-dihydrodibenzofuran has a molecular weight of 628.82 g/mol, XLogP of 10.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,9,10,12b-tetrahydrobenzo[a]anthracen-8-yl)-3-(3,4-dihydrobenzo[a]anthracen-11-yl)-1,2-dihydrodibenzofuran is sourced from PubChem (CID 88977328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).