9-(10-benzo[a]anthracen-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran

C48H28O — CID 135252309

IUPAC9-(10-benzo[a]anthracen-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran
SMILESc1ccc2cc3c(ccc4c(-c5c6ccccc6c(-c6ccc7c(c6)oc6ccc8ccccc8c67)c6ccccc56)cccc43)cc2c1
InChIInChI=1S/C48H28O/c1-2-12-31-27-43-32(26-30(31)11-1)20-23-36-35(43)18-9-19-37(36)47-40-16-7-5-14-38(40)46(39-15-6-8-17-41(39)47)33-21-24-42-45(28-33)49-44-25-22-29-10-3-4-13-34(29)48(42)44/h1-28H
InChIKeyQNMOOKNYZBLZBS-UHFFFAOYSA-N
MW620.75 g/mol
LogP13.84
Rot. Bonds2

About 9-(10-benzo[a]anthracen-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran

9-(10-benzo[a]anthracen-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran (PubChem CID 135252309) has the molecular formula C48H28O and a molecular weight of 620.75 g/mol. Its IUPAC name is 9-(10-benzo[a]anthracen-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran.

Molecular Properties

Compound Name9-(10-benzo[a]anthracen-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran
PubChem CID135252309
Molecular FormulaC48H28O
Molecular Weight620.75 g/mol
Exact Mass620.21
IUPAC Name9-(10-benzo[a]anthracen-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran
SMILESc1ccc2cc3c(ccc4c(-c5c6ccccc6c(-c6ccc7c(c6)oc6ccc8ccccc8c67)c6ccccc56)cccc43)cc2c1
InChIInChI=1S/C48H28O/c1-2-12-31-27-43-32(26-30(31)11-1)20-23-36-35(43)18-9-19-37(36)47-40-16-7-5-14-38(40)46(39-15-6-8-17-41(39)47)33-21-24-42-45(28-33)49-44-25-22-29-10-3-4-13-34(29)48(42)44/h1-28H
InChIKeyQNMOOKNYZBLZBS-UHFFFAOYSA-N
XLogP13.84
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-[10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 134487809
2-(10-phenanthren-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 90433755
9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 122415553
9-[5-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran
CID 164831008
2-(10-naphtho[2,1-b][1]benzofuran-10-ylanthracen-9-yl)-7-[2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)naphtho[7,6-b][1]benzofuran-7-yl]naphtho[2,3-b][1]benzofuran
CID 174184732
4-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran
CID 122415609
9-(10-naphthalen-1-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran;9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran;3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran;3-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[2,3-b][1]benzofuran;9-[3-(10-phenylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran;9-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran;9-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran
CID 159106970
9-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran;9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran;9-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran;9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran;9-(10-phenanthren-9-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran;9-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran;9-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran;9-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 160869505
4-(10-naphthalen-2-ylanthracen-9-yl)benzo[a]anthracene;5-(10-naphthalen-2-ylanthracen-9-yl)benzo[c]phenanthrene;2-(10-naphthalen-2-ylanthracen-9-yl)triphenylene
CID 159591675
8-[3-(10-naphtho[2,1-b][1]benzofuran-3-ylanthracen-9-yl)phenanthren-9-yl]-3-(10-phenanthren-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran
CID 135255864
3-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 155475515
17-(10-naphthalen-1-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122415718

Frequently Asked Questions

What is the IUPAC name of 9-(10-benzo[a]anthracen-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran?
The IUPAC name of 9-(10-benzo[a]anthracen-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran (CID 135252309) is 9-(10-benzo[a]anthracen-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran.
What is the SMILES notation for 9-(10-benzo[a]anthracen-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran?
The canonical SMILES for 9-(10-benzo[a]anthracen-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran is c1ccc2cc3c(ccc4c(-c5c6ccccc6c(-c6ccc7c(c6)oc6ccc8ccccc8c67)c6ccccc56)cccc43)cc2c1.
What is the InChIKey of 9-(10-benzo[a]anthracen-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran?
The InChIKey is QNMOOKNYZBLZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28O/c1-2-12-31-27-43-32(26-30(31)11-1)20-23-36-35(43)18-9-19-37(36)47-40-16-7-5-14-38(40)46(39-15-6-8-17-41(39)47)33-21-24-42-45(28-33)49-44-25-22-29-10-3-4-13-34(29)48(42)44/h1-28H.
What are the key properties of 9-(10-benzo[a]anthracen-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran?
9-(10-benzo[a]anthracen-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran has a molecular weight of 620.75 g/mol, XLogP of 13.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(10-benzo[a]anthracen-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 135252309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).