11-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran

C42H26O — CID 170653835

IUPAC11-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4cccc5oc6ccc7ccccc7c6c45)c4ccccc34)cc2)c([2H])c1[2H]
InChIInChI=1S/C42H26O/c1-2-11-27(12-3-1)28-21-23-30(24-22-28)39-32-15-6-8-17-34(32)40(35-18-9-7-16-33(35)39)36-19-10-20-37-42(36)41-31-14-5-4-13-29(31)25-26-38(41)43-37/h1-26H/i1D,2D,3D,11D,12D
InChIKeyDNOSIPGNCABKKO-QJJXXHCMSA-N
MW551.70 g/mol
LogP12.05
Rot. Bonds3

About 11-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran

11-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran (PubChem CID 170653835) has the molecular formula C42H26O and a molecular weight of 551.70 g/mol. Its IUPAC name is 11-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

Compound Name11-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran
PubChem CID170653835
Molecular FormulaC42H26O
Molecular Weight551.70 g/mol
Exact Mass551.23
IUPAC Name11-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4cccc5oc6ccc7ccccc7c6c45)c4ccccc34)cc2)c([2H])c1[2H]
InChIInChI=1S/C42H26O/c1-2-11-27(12-3-1)28-21-23-30(24-22-28)39-32-15-6-8-17-34(32)40(35-18-9-7-16-33(35)39)36-19-10-20-37-42(36)41-31-14-5-4-13-29(31)25-26-38(41)43-37/h1-26H/i1D,2D,3D,11D,12D
InChIKeyDNOSIPGNCABKKO-QJJXXHCMSA-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 ≤ 500551.70
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

11-[10-(3,5-diphenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 155205291
11-[6-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran
CID 164830768
11-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran
CID 164831170
7-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170653986
11-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 174273057
11-[6-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran
CID 164831080
11-[4-(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 164831161
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran
CID 170663275
11-[5-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran
CID 164831072
1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenylnaphtho[2,3-b][1]benzofuran
CID 170653300
1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran
CID 161049408
8-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 167379006

Frequently Asked Questions

What is the IUPAC name of 11-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran?
The IUPAC name of 11-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran (CID 170653835) is 11-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran.
What is the SMILES notation for 11-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran?
The canonical SMILES for 11-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4cccc5oc6ccc7ccccc7c6c45)c4ccccc34)cc2)c([2H])c1[2H].
What is the InChIKey of 11-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran?
The InChIKey is DNOSIPGNCABKKO-QJJXXHCMSA-N. The full InChI is InChI=1S/C42H26O/c1-2-11-27(12-3-1)28-21-23-30(24-22-28)39-32-15-6-8-17-34(32)40(35-18-9-7-16-33(35)39)36-19-10-20-37-42(36)41-31-14-5-4-13-29(31)25-26-38(41)43-37/h1-26H/i1D,2D,3D,11D,12D.
What are the key properties of 11-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran?
11-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran has a molecular weight of 551.70 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 11-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 170653835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).