2-[10-(3-tert-butylphenyl)-1,9a-dihydroanthracen-9-yl]-8-[10-(3-tert-butylphenyl)anthracen-9-yl]dibenzofuran

C60H50O — CID 170032189

IUPAC2-[10-(3-tert-butylphenyl)-1,9a-dihydroanthracen-9-yl]-8-[10-(3-tert-butylphenyl)anthracen-9-yl]dibenzofuran
SMILESCC(C)(C)c1cccc(C2=c3ccccc3=C(c3ccc4oc5ccc(-c6c7ccccc7c(-c7cccc(C(C)(C)C)c7)c7ccccc67)cc5c4c3)C3CC=CC=C23)c1
InChIInChI=1S/C60H50O/c1-59(2,3)41-19-15-17-37(33-41)55-43-21-7-11-25-47(43)57(48-26-12-8-22-44(48)55)39-29-31-53-51(35-39)52-36-40(30-32-54(52)61-53)58-49-27-13-9-23-45(49)56(46-24-10-14-28-50(46)58)38-18-16-20-42(34-38)60(4,5)6/h7-27,29-36,50H,28H2,1-6H3
InChIKeyPBIGWXBXAYBHCE-UHFFFAOYSA-N
MW787.06 g/mol
LogP14.74
Rot. Bonds4

About 2-[10-(3-tert-butylphenyl)-1,9a-dihydroanthracen-9-yl]-8-[10-(3-tert-butylphenyl)anthracen-9-yl]dibenzofuran

2-[10-(3-tert-butylphenyl)-1,9a-dihydroanthracen-9-yl]-8-[10-(3-tert-butylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 170032189) has the molecular formula C60H50O and a molecular weight of 787.06 g/mol. Its IUPAC name is 2-[10-(3-tert-butylphenyl)-1,9a-dihydroanthracen-9-yl]-8-[10-(3-tert-butylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name2-[10-(3-tert-butylphenyl)-1,9a-dihydroanthracen-9-yl]-8-[10-(3-tert-butylphenyl)anthracen-9-yl]dibenzofuran
PubChem CID170032189
Molecular FormulaC60H50O
Molecular Weight787.06 g/mol
Exact Mass786.39
IUPAC Name2-[10-(3-tert-butylphenyl)-1,9a-dihydroanthracen-9-yl]-8-[10-(3-tert-butylphenyl)anthracen-9-yl]dibenzofuran
SMILESCC(C)(C)c1cccc(C2=c3ccccc3=C(c3ccc4oc5ccc(-c6c7ccccc7c(-c7cccc(C(C)(C)C)c7)c7ccccc67)cc5c4c3)C3CC=CC=C23)c1
InChIInChI=1S/C60H50O/c1-59(2,3)41-19-15-17-37(33-41)55-43-21-7-11-25-47(43)57(48-26-12-8-22-44(48)55)39-29-31-53-51(35-39)52-36-40(30-32-54(52)61-53)58-49-27-13-9-23-45(49)56(46-24-10-14-28-50(46)58)38-18-16-20-42(34-38)60(4,5)6/h7-27,29-36,50H,28H2,1-6H3
InChIKeyPBIGWXBXAYBHCE-UHFFFAOYSA-N
XLogP14.74
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.06
LogP ≤ 514.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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-(2,6-ditert-butyl-10-phenylanthracen-9-yl)dibenzofuran
CID 134486680
2-[3-[9-(4-tert-butylphenyl)-10-phenylanthracen-2-yl]phenyl]dibenzofuran;2-[3-(9,10-diphenylanthracen-2-yl)phenyl]dibenzofuran;2-[3-[9-(4-methylphenyl)-10-phenylanthracen-2-yl]phenyl]dibenzofuran
CID 161222040
21-(10-phenyl-1,9a-dihydroanthracen-9-yl)-6-(10-phenylanthracen-9-yl)-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,19,21-decaene
CID 130225737
7-[10-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),17-octaen-18-yl)-7-naphthalen-1-yl-1,9a-dihydroanthracen-9-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 163466850
2-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 135208803
6-(9,10-dinaphthalen-1-yl-5,10a-dihydroanthracen-2-yl)benzene-1,2,3,4,5-pentol
CID 163784132
2-[2,6,10-tri(dibenzofuran-2-yl)anthracen-9-yl]dibenzofuran
CID 143933892
2-(10-dibenzofuran-3-ylanthracen-9-yl)dibenzofuran
CID 135208637
2-[10-(4-tert-butylphenyl)anthracen-9-yl]-7-naphthalen-1-yldibenzofuran
CID 146606998
5-(10-dibenzofuran-2-ylanthracen-9-yl)-1-azahexacyclo[10.6.1.02,7.03,17.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene
CID 171716863
2-(6-tert-butyl-11-dibenzofuran-2-yltriphenylen-2-yl)dibenzofuran
CID 144568487

Frequently Asked Questions

What is the IUPAC name of 2-[10-(3-tert-butylphenyl)-1,9a-dihydroanthracen-9-yl]-8-[10-(3-tert-butylphenyl)anthracen-9-yl]dibenzofuran?
The IUPAC name of 2-[10-(3-tert-butylphenyl)-1,9a-dihydroanthracen-9-yl]-8-[10-(3-tert-butylphenyl)anthracen-9-yl]dibenzofuran (CID 170032189) is 2-[10-(3-tert-butylphenyl)-1,9a-dihydroanthracen-9-yl]-8-[10-(3-tert-butylphenyl)anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 2-[10-(3-tert-butylphenyl)-1,9a-dihydroanthracen-9-yl]-8-[10-(3-tert-butylphenyl)anthracen-9-yl]dibenzofuran?
The canonical SMILES for 2-[10-(3-tert-butylphenyl)-1,9a-dihydroanthracen-9-yl]-8-[10-(3-tert-butylphenyl)anthracen-9-yl]dibenzofuran is CC(C)(C)c1cccc(C2=c3ccccc3=C(c3ccc4oc5ccc(-c6c7ccccc7c(-c7cccc(C(C)(C)C)c7)c7ccccc67)cc5c4c3)C3CC=CC=C23)c1.
What is the InChIKey of 2-[10-(3-tert-butylphenyl)-1,9a-dihydroanthracen-9-yl]-8-[10-(3-tert-butylphenyl)anthracen-9-yl]dibenzofuran?
The InChIKey is PBIGWXBXAYBHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50O/c1-59(2,3)41-19-15-17-37(33-41)55-43-21-7-11-25-47(43)57(48-26-12-8-22-44(48)55)39-29-31-53-51(35-39)52-36-40(30-32-54(52)61-53)58-49-27-13-9-23-45(49)56(46-24-10-14-28-50(46)58)38-18-16-20-42(34-38)60(4,5)6/h7-27,29-36,50H,28H2,1-6H3.
What are the key properties of 2-[10-(3-tert-butylphenyl)-1,9a-dihydroanthracen-9-yl]-8-[10-(3-tert-butylphenyl)anthracen-9-yl]dibenzofuran?
2-[10-(3-tert-butylphenyl)-1,9a-dihydroanthracen-9-yl]-8-[10-(3-tert-butylphenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 787.06 g/mol, XLogP of 14.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(3-tert-butylphenyl)-1,9a-dihydroanthracen-9-yl]-8-[10-(3-tert-butylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170032189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).