9-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran

C42H26O — CID 170653690

IUPAC9-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
SMILES[2H]c1c([2H])c(-c2c3ccccc3c(-c3ccc4c(c3)oc3ccc5ccccc5c34)c3ccccc23)c([2H])c([2H])c1-c1ccccc1
InChIInChI=1S/C42H26O/c1-2-10-27(11-3-1)28-18-20-30(21-19-28)40-33-14-6-8-16-35(33)41(36-17-9-7-15-34(36)40)31-22-24-37-39(26-31)43-38-25-23-29-12-4-5-13-32(29)42(37)38/h1-26H/i18D,19D,20D,21D
InChIKeySRXRJIOEUHGICH-UQKYHCRGSA-N
MW550.69 g/mol
LogP12.05
Rot. Bonds3

About 9-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran

9-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran (PubChem CID 170653690) has the molecular formula C42H26O and a molecular weight of 550.69 g/mol. Its IUPAC name is 9-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

Compound Name9-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
PubChem CID170653690
Molecular FormulaC42H26O
Molecular Weight550.69 g/mol
Exact Mass550.22
IUPAC Name9-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
SMILES[2H]c1c([2H])c(-c2c3ccccc3c(-c3ccc4c(c3)oc3ccc5ccccc5c34)c3ccccc23)c([2H])c([2H])c1-c1ccccc1
InChIInChI=1S/C42H26O/c1-2-10-27(11-3-1)28-18-20-30(21-19-28)40-33-14-6-8-16-35(33)41(36-17-9-7-15-34(36)40)31-22-24-37-39(26-31)43-38-25-23-29-12-4-5-13-32(29)42(37)38/h1-26H/i18D,19D,20D,21D
InChIKeySRXRJIOEUHGICH-UQKYHCRGSA-N
XLogP12.05
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.69
LogP ≤ 512.05
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-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 122415553
9-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-b][1]benzofuran
CID 122425921
9-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
CID 153436628
9-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 156624949
6-(10-phenylanthracen-9-yl)-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaene
CID 130212286
10-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,1-b][1]benzofuran
CID 153473544
3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170664321
7-naphthalen-2-yl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167407269
7-phenyl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405887
19-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12,16-dioxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
CID 130190197
7-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]-7-azoniabicyclo[4.1.0]hepta-1,3,5-triene
CID 145412862
18-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 130190099

Frequently Asked Questions

What is the IUPAC name of 9-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?
The IUPAC name of 9-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran (CID 170653690) is 9-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran.
What is the SMILES notation for 9-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?
The canonical SMILES for 9-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran is [2H]c1c([2H])c(-c2c3ccccc3c(-c3ccc4c(c3)oc3ccc5ccccc5c34)c3ccccc23)c([2H])c([2H])c1-c1ccccc1.
What is the InChIKey of 9-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?
The InChIKey is SRXRJIOEUHGICH-UQKYHCRGSA-N. The full InChI is InChI=1S/C42H26O/c1-2-10-27(11-3-1)28-18-20-30(21-19-28)40-33-14-6-8-16-35(33)41(36-17-9-7-15-34(36)40)31-22-24-37-39(26-31)43-38-25-23-29-12-4-5-13-32(29)42(37)38/h1-26H/i18D,19D,20D,21D.
What are the key properties of 9-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?
9-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran has a molecular weight of 550.69 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 170653690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).