7,8,9-trideuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran

C42H26O — CID 176841156

IUPAC7,8,9-trideuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(oc3c4ccccc4ccc32)c1-c1cccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1
InChIInChI=1S/C42H26O/c1-2-13-28(14-3-1)39-33-18-6-8-20-35(33)40(36-21-9-7-19-34(36)39)30-16-10-15-29(26-30)32-22-11-23-37-38-25-24-27-12-4-5-17-31(27)41(38)43-42(32)37/h1-26H/i11D,22D,23D
InChIKeyBFEAJVDMWWPRSZ-VGHAOEGJSA-N
MW549.69 g/mol
LogP12.05
Rot. Bonds3

About 7,8,9-trideuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran

7,8,9-trideuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran (PubChem CID 176841156) has the molecular formula C42H26O and a molecular weight of 549.69 g/mol. Its IUPAC name is 7,8,9-trideuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name7,8,9-trideuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
PubChem CID176841156
Molecular FormulaC42H26O
Molecular Weight549.69 g/mol
Exact Mass549.22
IUPAC Name7,8,9-trideuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(oc3c4ccccc4ccc32)c1-c1cccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1
InChIInChI=1S/C42H26O/c1-2-13-28(14-3-1)39-33-18-6-8-20-35(33)40(36-21-9-7-19-34(36)39)30-16-10-15-29(26-30)32-22-11-23-37-38-25-24-27-12-4-5-17-31(27)41(38)43-42(32)37/h1-26H/i11D,22D,23D
InChIKeyBFEAJVDMWWPRSZ-VGHAOEGJSA-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 ≤ 500549.69
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

10-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 171421116
1,2,3,4,5,6-hexadeuterio-10-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran
CID 176841131
1,2,3,4,7,8,9-heptadeuterio-6-[3-(2,3,6,7-tetradeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
CID 167405238
9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170653982
1,2,3,7,8,9-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167406089
9-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 153436430
1,2,3,7,8,9-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167406783
7-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene
CID 130188697
8-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170653484
8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 153473731
10-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]naphtho[1,2-b][1]benzofuran
CID 122426066
7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzo[a]anthracene
CID 162703110

Frequently Asked Questions

What is the IUPAC name of 7,8,9-trideuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran?
The IUPAC name of 7,8,9-trideuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran (CID 176841156) is 7,8,9-trideuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 7,8,9-trideuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran?
The canonical SMILES for 7,8,9-trideuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(oc3c4ccccc4ccc32)c1-c1cccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.
What is the InChIKey of 7,8,9-trideuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran?
The InChIKey is BFEAJVDMWWPRSZ-VGHAOEGJSA-N. The full InChI is InChI=1S/C42H26O/c1-2-13-28(14-3-1)39-33-18-6-8-20-35(33)40(36-21-9-7-19-34(36)39)30-16-10-15-29(26-30)32-22-11-23-37-38-25-24-27-12-4-5-17-31(27)41(38)43-42(32)37/h1-26H/i11D,22D,23D.
What are the key properties of 7,8,9-trideuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran?
7,8,9-trideuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran has a molecular weight of 549.69 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 7,8,9-trideuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 176841156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).