4-phenyl-2-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran

C40H24O — CID 177072021

IUPAC4-phenyl-2-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c([2H])c3c(c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c43)c(-c3cc(-c4ccccc4)c4oc5cc6ccccc6cc5c4c3)c2c1[2H]
InChIInChI=1S/C40H24O/c1-2-10-25(11-3-1)34-22-30(23-37-36-20-27-13-4-5-14-28(27)24-38(36)41-40(34)37)39-32-17-9-7-15-29(32)21-35-31-16-8-6-12-26(31)18-19-33(35)39/h1-24H/i6D,7D,8D,9D,12D,15D,16D,17D,18D,19D,21D
InChIKeyXUKCHIVVZISTPF-QABSURDCSA-N
MW531.70 g/mol
LogP11.53
Rot. Bonds2

About 4-phenyl-2-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran

4-phenyl-2-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran (PubChem CID 177072021) has the molecular formula C40H24O and a molecular weight of 531.70 g/mol. Its IUPAC name is 4-phenyl-2-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name4-phenyl-2-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran
PubChem CID177072021
Molecular FormulaC40H24O
Molecular Weight531.70 g/mol
Exact Mass531.25
IUPAC Name4-phenyl-2-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c([2H])c3c(c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c43)c(-c3cc(-c4ccccc4)c4oc5cc6ccccc6cc5c4c3)c2c1[2H]
InChIInChI=1S/C40H24O/c1-2-10-25(11-3-1)34-22-30(23-37-36-20-27-13-4-5-14-28(27)24-38(36)41-40(34)37)39-32-17-9-7-15-29(32)21-35-31-16-8-6-12-26(31)18-19-33(35)39/h1-24H/i6D,7D,8D,9D,12D,15D,16D,17D,18D,19D,21D
InChIKeyXUKCHIVVZISTPF-QABSURDCSA-N
XLogP11.53
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 511.53
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

4-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran
CID 177071668
8-phenyl-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran
CID 177071619
2-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]-4-phenyldibenzofuran
CID 170690470
3-(1,2,3,4,5,6,7,8,10-nonadeuterioanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 177271229
1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-triphenylen-2-ylbenzo[a]anthracene
CID 177071805
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 153473941
3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 171420902
3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 156625011
1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-[2-[3-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]phenyl]benzo[a]anthracene
CID 177072005
2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 159427233
6-naphthalen-2-yl-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 165169697
2-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-6-phenyldibenzofuran
CID 170663097

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran?
The IUPAC name of 4-phenyl-2-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran (CID 177072021) is 4-phenyl-2-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 4-phenyl-2-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran?
The canonical SMILES for 4-phenyl-2-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c([2H])c3c(c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c43)c(-c3cc(-c4ccccc4)c4oc5cc6ccccc6cc5c4c3)c2c1[2H].
What is the InChIKey of 4-phenyl-2-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran?
The InChIKey is XUKCHIVVZISTPF-QABSURDCSA-N. The full InChI is InChI=1S/C40H24O/c1-2-10-25(11-3-1)34-22-30(23-37-36-20-27-13-4-5-14-28(27)24-38(36)41-40(34)37)39-32-17-9-7-15-29(32)21-35-31-16-8-6-12-26(31)18-19-33(35)39/h1-24H/i6D,7D,8D,9D,12D,15D,16D,17D,18D,19D,21D.
What are the key properties of 4-phenyl-2-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran?
4-phenyl-2-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran has a molecular weight of 531.70 g/mol, XLogP of 11.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 177072021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).