3-[10-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran

C48H30O — CID 170662979

IUPAC3-[10-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c(-c3c4ccccc4c(-c4ccc5c(c4)oc4cc6ccccc6cc45)c4ccccc34)c2[2H])c([2H])c1[2H]
InChIInChI=1S/C48H30O/c1-3-13-31(14-4-1)36-25-37(32-15-5-2-6-16-32)27-38(26-36)48-42-21-11-9-19-40(42)47(41-20-10-12-22-43(41)48)35-23-24-39-44-28-33-17-7-8-18-34(33)29-46(44)49-45(39)30-35/h1-30H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D,25D,26D,27D
InChIKeyKBEJADXFJXZPLO-FUCVHWQSSA-N
MW635.85 g/mol
LogP13.71
Rot. Bonds4

About 3-[10-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran

3-[10-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 170662979) has the molecular formula C48H30O and a molecular weight of 635.85 g/mol. Its IUPAC name is 3-[10-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name3-[10-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
PubChem CID170662979
Molecular FormulaC48H30O
Molecular Weight635.85 g/mol
Exact Mass635.31
IUPAC Name3-[10-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c(-c3c4ccccc4c(-c4ccc5c(c4)oc4cc6ccccc6cc45)c4ccccc34)c2[2H])c([2H])c1[2H]
InChIInChI=1S/C48H30O/c1-3-13-31(14-4-1)36-25-37(32-15-5-2-6-16-32)27-38(26-36)48-42-21-11-9-19-40(42)47(41-20-10-12-22-43(41)48)35-23-24-39-44-28-33-17-7-8-18-34(33)29-46(44)49-45(39)30-35/h1-30H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D,25D,26D,27D
InChIKeyKBEJADXFJXZPLO-FUCVHWQSSA-N
XLogP13.71
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.85
LogP ≤ 513.71
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-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170663830
2-[10-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170663689
3-[10-[2,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170663618
3-[10-(2,4,6-trideuterio-3,5-diphenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170662233
3-[10-[2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170663209
3-(1,2,3,4,5,6,7,8,10-nonadeuterioanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 177271229
3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 156625011
2-[10-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170661777
2-[10-[2,3,4,5-tetradeuterio-6-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170663237
3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170664321
3-[10-(2,3,4,6-tetradeuterio-5-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran
CID 170662899
2-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662080

Frequently Asked Questions

What is the IUPAC name of 3-[10-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
The IUPAC name of 3-[10-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 170662979) is 3-[10-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 3-[10-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
The canonical SMILES for 3-[10-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c(-c3c4ccccc4c(-c4ccc5c(c4)oc4cc6ccccc6cc45)c4ccccc34)c2[2H])c([2H])c1[2H].
What is the InChIKey of 3-[10-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
The InChIKey is KBEJADXFJXZPLO-FUCVHWQSSA-N. The full InChI is InChI=1S/C48H30O/c1-3-13-31(14-4-1)36-25-37(32-15-5-2-6-16-32)27-38(26-36)48-42-21-11-9-19-40(42)47(41-20-10-12-22-43(41)48)35-23-24-39-44-28-33-17-7-8-18-34(33)29-46(44)49-45(39)30-35/h1-30H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D,25D,26D,27D.
What are the key properties of 3-[10-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
3-[10-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 635.85 g/mol, XLogP of 13.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170662979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).