9-(9,10-diphenylanthracen-2-yl)-4a,11c-dihydronaphtho[2,1-b][1]benzofuran

C42H28O — CID 88995155

IUPAC9-(9,10-diphenylanthracen-2-yl)-4a,11c-dihydronaphtho[2,1-b][1]benzofuran
SMILESC1=CC2C=Cc3oc4cc(-c5ccc6c(-c7ccccc7)c7ccccc7c(-c7ccccc7)c6c5)ccc4c3C2C=C1
InChIInChI=1S/C42H28O/c1-3-12-28(13-4-1)40-33-17-9-10-18-34(33)41(29-14-5-2-6-15-29)37-25-30(19-22-35(37)40)31-20-23-36-39(26-31)43-38-24-21-27-11-7-8-16-32(27)42(36)38/h1-27,32H
InChIKeyVFKVWAPKVYIWJE-UHFFFAOYSA-N
MW548.69 g/mol
LogP11.59
Rot. Bonds3

About 9-(9,10-diphenylanthracen-2-yl)-4a,11c-dihydronaphtho[2,1-b][1]benzofuran

9-(9,10-diphenylanthracen-2-yl)-4a,11c-dihydronaphtho[2,1-b][1]benzofuran (PubChem CID 88995155) has the molecular formula C42H28O and a molecular weight of 548.69 g/mol. Its IUPAC name is 9-(9,10-diphenylanthracen-2-yl)-4a,11c-dihydronaphtho[2,1-b][1]benzofuran.

Molecular Properties

Compound Name9-(9,10-diphenylanthracen-2-yl)-4a,11c-dihydronaphtho[2,1-b][1]benzofuran
PubChem CID88995155
Molecular FormulaC42H28O
Molecular Weight548.69 g/mol
Exact Mass548.21
IUPAC Name9-(9,10-diphenylanthracen-2-yl)-4a,11c-dihydronaphtho[2,1-b][1]benzofuran
SMILESC1=CC2C=Cc3oc4cc(-c5ccc6c(-c7ccccc7)c7ccccc7c(-c7ccccc7)c6c5)ccc4c3C2C=C1
InChIInChI=1S/C42H28O/c1-3-12-28(13-4-1)40-33-17-9-10-18-34(33)41(29-14-5-2-6-15-29)37-25-30(19-22-35(37)40)31-20-23-36-39(26-31)43-38-24-21-27-11-7-8-16-32(27)42(36)38/h1-27,32H
InChIKeyVFKVWAPKVYIWJE-UHFFFAOYSA-N
XLogP11.59
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 511.59
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

3-[3-(12-dibenzofuran-4-yl-4a,12b-dihydrobenzo[a]anthracen-7-yl)phenyl]dibenzofuran
CID 130241165
7-(9,10-diphenylanthracen-2-yl)-2-phenyldibenzofuran
CID 168795741
2-[3-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]triphenylene
CID 140717795
3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 146350651
2,6,9,10-tetraphenylanthracene
CID 58645118
2,6,9,10-tetrakis(4-phenylphenyl)anthracene
CID 123923188
9-phenyl-10-[4-(6-phenylcyclohexa-2,4-dien-1-yl)phenyl]anthracene
CID 141282251
7-[7-(10-phenylanthracen-9-yl)dibenzofuran-2-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122415848
2,10-diphenyl-9-[4-(3-phenylphenyl)phenyl]anthracene
CID 159959476
14-(3-naphthalen-2-yl-10-phenylanthracen-9-yl)-18-oxatetracyclo[9.7.0.03,8.012,17]octadeca-1(11),2,4,6,9,12(17),13,15-octaene
CID 144703600
9-[10-[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]anthracen-9-yl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran
CID 170225043
3-[6-[4-[10-dibenzofuran-3-yl-3-(9-dibenzofuran-3-yl-10-phenylanthracen-2-yl)anthracen-9-yl]phenyl]naphthalen-2-yl]-7-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 175620760

Frequently Asked Questions

What is the IUPAC name of 9-(9,10-diphenylanthracen-2-yl)-4a,11c-dihydronaphtho[2,1-b][1]benzofuran?
The IUPAC name of 9-(9,10-diphenylanthracen-2-yl)-4a,11c-dihydronaphtho[2,1-b][1]benzofuran (CID 88995155) is 9-(9,10-diphenylanthracen-2-yl)-4a,11c-dihydronaphtho[2,1-b][1]benzofuran.
What is the SMILES notation for 9-(9,10-diphenylanthracen-2-yl)-4a,11c-dihydronaphtho[2,1-b][1]benzofuran?
The canonical SMILES for 9-(9,10-diphenylanthracen-2-yl)-4a,11c-dihydronaphtho[2,1-b][1]benzofuran is C1=CC2C=Cc3oc4cc(-c5ccc6c(-c7ccccc7)c7ccccc7c(-c7ccccc7)c6c5)ccc4c3C2C=C1.
What is the InChIKey of 9-(9,10-diphenylanthracen-2-yl)-4a,11c-dihydronaphtho[2,1-b][1]benzofuran?
The InChIKey is VFKVWAPKVYIWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28O/c1-3-12-28(13-4-1)40-33-17-9-10-18-34(33)41(29-14-5-2-6-15-29)37-25-30(19-22-35(37)40)31-20-23-36-39(26-31)43-38-24-21-27-11-7-8-16-32(27)42(36)38/h1-27,32H.
What are the key properties of 9-(9,10-diphenylanthracen-2-yl)-4a,11c-dihydronaphtho[2,1-b][1]benzofuran?
9-(9,10-diphenylanthracen-2-yl)-4a,11c-dihydronaphtho[2,1-b][1]benzofuran has a molecular weight of 548.69 g/mol, XLogP of 11.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(9,10-diphenylanthracen-2-yl)-4a,11c-dihydronaphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 88995155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).