7-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran

C42H26O — CID 171449377

IUPAC7-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran
SMILES[2H]c1ccc2cc(-c3ccccc3-c3c4ccccc4c(-c4cccc5oc6cc([2H])ccc6c45)c4ccccc34)ccc2c1
InChIInChI=1S/C42H26O/c1-2-13-28-26-29(25-24-27(28)12-1)30-14-3-4-15-31(30)40-32-16-5-7-18-34(32)41(35-19-8-6-17-33(35)40)37-21-11-23-39-42(37)36-20-9-10-22-38(36)43-39/h1-26H/i1D,10D
InChIKeySCSGABFRNIVHMQ-AWPANEGFSA-N
MW548.68 g/mol
LogP12.05
Rot. Bonds3

About 7-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran

7-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran (PubChem CID 171449377) has the molecular formula C42H26O and a molecular weight of 548.68 g/mol. Its IUPAC name is 7-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name7-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran
PubChem CID171449377
Molecular FormulaC42H26O
Molecular Weight548.68 g/mol
Exact Mass548.21
IUPAC Name7-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran
SMILES[2H]c1ccc2cc(-c3ccccc3-c3c4ccccc4c(-c4cccc5oc6cc([2H])ccc6c45)c4ccccc34)ccc2c1
InChIInChI=1S/C42H26O/c1-2-13-28-26-29(25-24-27(28)12-1)30-14-3-4-15-31(30)40-32-16-5-7-18-34(32)41(35-19-8-6-17-33(35)40)37-21-11-23-39-42(37)36-20-9-10-22-38(36)43-39/h1-26H/i1D,10D
InChIKeySCSGABFRNIVHMQ-AWPANEGFSA-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 ≤ 500548.68
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

1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzofuran
CID 170653754
1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
CID 153436512
1-[2-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
CID 176862831
1-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]dibenzofuran
CID 146651916
4-tert-butyl-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 171449315
2-[2-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 58536112
1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-methyldibenzofuran
CID 171449387
4-(10-naphthalen-2-ylanthracen-9-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167187041
1-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
CID 118563907
9-bromo-10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracene
CID 171449361
1-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-7-propan-2-yldibenzofuran
CID 171449473
6-naphthalen-2-yl-1-[10-(2-triphenylen-2-ylphenyl)anthracen-9-yl]dibenzofuran
CID 155454144

Frequently Asked Questions

What is the IUPAC name of 7-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran?
The IUPAC name of 7-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran (CID 171449377) is 7-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 7-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran?
The canonical SMILES for 7-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran is [2H]c1ccc2cc(-c3ccccc3-c3c4ccccc4c(-c4cccc5oc6cc([2H])ccc6c45)c4ccccc34)ccc2c1.
What is the InChIKey of 7-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran?
The InChIKey is SCSGABFRNIVHMQ-AWPANEGFSA-N. The full InChI is InChI=1S/C42H26O/c1-2-13-28-26-29(25-24-27(28)12-1)30-14-3-4-15-31(30)40-32-16-5-7-18-34(32)41(35-19-8-6-17-33(35)40)37-21-11-23-39-42(37)36-20-9-10-22-38(36)43-39/h1-26H/i1D,10D.
What are the key properties of 7-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran?
7-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran has a molecular weight of 548.68 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-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 171449377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).