2-[4-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-4-propan-2-yldibenzothiophene

C51H36S — CID 171449558

IUPAC2-[4-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-4-propan-2-yldibenzothiophene
SMILES[2H]c1ccc2cc(-c3ccccc3-c3c4ccccc4c(-c4ccc(-c5cc(C(C)C)c6sc7ccccc7c6c5)cc4)c4ccccc34)ccc2c1
InChIInChI=1S/C51H36S/c1-32(2)46-30-38(31-47-40-16-11-12-22-48(40)52-51(46)47)34-23-26-35(27-24-34)49-42-18-7-9-20-44(42)50(45-21-10-8-19-43(45)49)41-17-6-5-15-39(41)37-28-25-33-13-3-4-14-36(33)29-37/h3-32H,1-2H3/i3D
InChIKeyBHNHAGIARIRYCK-WFVSFCRTSA-N
MW681.92 g/mol
LogP15.31
Rot. Bonds5

About 2-[4-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-4-propan-2-yldibenzothiophene

2-[4-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-4-propan-2-yldibenzothiophene (PubChem CID 171449558) has the molecular formula C51H36S and a molecular weight of 681.92 g/mol. Its IUPAC name is 2-[4-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-4-propan-2-yldibenzothiophene.

Molecular Properties

Compound Name2-[4-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-4-propan-2-yldibenzothiophene
PubChem CID171449558
Molecular FormulaC51H36S
Molecular Weight681.92 g/mol
Exact Mass681.26
IUPAC Name2-[4-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-4-propan-2-yldibenzothiophene
SMILES[2H]c1ccc2cc(-c3ccccc3-c3c4ccccc4c(-c4ccc(-c5cc(C(C)C)c6sc7ccccc7c6c5)cc4)c4ccccc34)ccc2c1
InChIInChI=1S/C51H36S/c1-32(2)46-30-38(31-47-40-16-11-12-22-48(40)52-51(46)47)34-23-26-35(27-24-34)49-42-18-7-9-20-44(42)50(45-21-10-8-19-43(45)49)41-17-6-5-15-39(41)37-28-25-33-13-3-4-14-36(33)29-37/h3-32H,1-2H3/i3D
InChIKeyBHNHAGIARIRYCK-WFVSFCRTSA-N
XLogP15.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.92
LogP ≤ 515.31
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-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-propan-2-yldibenzothiophene
CID 171449602
4-tert-butyl-2-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449246
6-deuterio-2-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 171449401
4-deuterio-1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449653
4-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]dibenzothiophene
CID 174273152
4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene
CID 58536121
2-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-4-methyldibenzothiophene
CID 171449427
1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-4-phenyldibenzothiophene
CID 171449465
6-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 171449697
6-tert-butyl-1-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449125
1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
CID 171449181
7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449153

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-4-propan-2-yldibenzothiophene?
The IUPAC name of 2-[4-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-4-propan-2-yldibenzothiophene (CID 171449558) is 2-[4-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-4-propan-2-yldibenzothiophene.
What is the SMILES notation for 2-[4-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-4-propan-2-yldibenzothiophene?
The canonical SMILES for 2-[4-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-4-propan-2-yldibenzothiophene is [2H]c1ccc2cc(-c3ccccc3-c3c4ccccc4c(-c4ccc(-c5cc(C(C)C)c6sc7ccccc7c6c5)cc4)c4ccccc34)ccc2c1.
What is the InChIKey of 2-[4-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-4-propan-2-yldibenzothiophene?
The InChIKey is BHNHAGIARIRYCK-WFVSFCRTSA-N. The full InChI is InChI=1S/C51H36S/c1-32(2)46-30-38(31-47-40-16-11-12-22-48(40)52-51(46)47)34-23-26-35(27-24-34)49-42-18-7-9-20-44(42)50(45-21-10-8-19-43(45)49)41-17-6-5-15-39(41)37-28-25-33-13-3-4-14-36(33)29-37/h3-32H,1-2H3/i3D.
What are the key properties of 2-[4-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-4-propan-2-yldibenzothiophene?
2-[4-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-4-propan-2-yldibenzothiophene has a molecular weight of 681.92 g/mol, XLogP of 15.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-4-propan-2-yldibenzothiophene is sourced from PubChem (CID 171449558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).