4-tert-butyl-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran

C46H34O — CID 171449315

IUPAC4-tert-butyl-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran
SMILES[2H]c1ccc2cc(-c3ccccc3-c3c4ccccc4c(-c4ccc(C(C)(C)C)c5oc6ccccc6c45)c4ccccc34)ccc2c1
InChIInChI=1S/C46H34O/c1-46(2,3)40-27-26-39(44-38-22-12-13-23-41(38)47-45(40)44)43-36-20-10-8-18-34(36)42(35-19-9-11-21-37(35)43)33-17-7-6-16-32(33)31-25-24-29-14-4-5-15-30(29)28-31/h4-28H,1-3H3/i4D
InChIKeyGBGVHLSCXMEZRK-QYKNYGDISA-N
MW603.78 g/mol
LogP13.34
Rot. Bonds3

About 4-tert-butyl-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran

4-tert-butyl-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran (PubChem CID 171449315) has the molecular formula C46H34O and a molecular weight of 603.78 g/mol. Its IUPAC name is 4-tert-butyl-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name4-tert-butyl-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran
PubChem CID171449315
Molecular FormulaC46H34O
Molecular Weight603.78 g/mol
Exact Mass603.27
IUPAC Name4-tert-butyl-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran
SMILES[2H]c1ccc2cc(-c3ccccc3-c3c4ccccc4c(-c4ccc(C(C)(C)C)c5oc6ccccc6c45)c4ccccc34)ccc2c1
InChIInChI=1S/C46H34O/c1-46(2,3)40-27-26-39(44-38-22-12-13-23-41(38)47-45(40)44)43-36-20-10-8-18-34(36)42(35-19-9-11-21-37(35)43)33-17-7-6-16-32(33)31-25-24-29-14-4-5-15-30(29)28-31/h4-28H,1-3H3/i4D
InChIKeyGBGVHLSCXMEZRK-QYKNYGDISA-N
XLogP13.34
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.78
LogP ≤ 513.34
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

7-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 171449377
1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzofuran
CID 170653754
1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-4-(4-deuteriophenyl)dibenzofuran
CID 171449624
1-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-methyldibenzofuran
CID 171449643
9-bromo-10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracene
CID 171449361
6-naphthalen-2-yl-1-[10-(2-triphenylen-2-ylphenyl)anthracen-9-yl]dibenzofuran
CID 155454144
2-[2-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 58536112
1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
CID 153436512
11-(10-naphthalen-2-ylanthracen-9-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
CID 122425864
4-naphthalen-1-yl-1-[10-[(2-naphthalen-2-ylphenyl)methyl]anthracen-9-yl]dibenzofuran
CID 167392397
1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-methyldibenzofuran
CID 171449387
1-[2-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
CID 176862831

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran?
The IUPAC name of 4-tert-butyl-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran (CID 171449315) is 4-tert-butyl-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 4-tert-butyl-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran?
The canonical SMILES for 4-tert-butyl-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran is [2H]c1ccc2cc(-c3ccccc3-c3c4ccccc4c(-c4ccc(C(C)(C)C)c5oc6ccccc6c45)c4ccccc34)ccc2c1.
What is the InChIKey of 4-tert-butyl-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran?
The InChIKey is GBGVHLSCXMEZRK-QYKNYGDISA-N. The full InChI is InChI=1S/C46H34O/c1-46(2,3)40-27-26-39(44-38-22-12-13-23-41(38)47-45(40)44)43-36-20-10-8-18-34(36)42(35-19-9-11-21-37(35)43)33-17-7-6-16-32(33)31-25-24-29-14-4-5-15-30(29)28-31/h4-28H,1-3H3/i4D.
What are the key properties of 4-tert-butyl-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran?
4-tert-butyl-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran has a molecular weight of 603.78 g/mol, XLogP of 13.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 171449315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).