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

C46H34S — CID 171449642

IUPAC7-tert-butyl-1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzothiophene
SMILES[2H]c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5cccc6sc7cc(C(C)(C)C)ccc7c56)cc4)c4ccccc34)ccc2c1
InChIInChI=1S/C46H34S/c1-46(2,3)34-25-26-40-42(28-34)47-41-18-10-17-35(45(40)41)30-20-22-31(23-21-30)43-36-13-6-8-15-38(36)44(39-16-9-7-14-37(39)43)33-24-19-29-11-4-5-12-32(29)27-33/h4-28H,1-3H3/i4D
InChIKeyDOOKKSHVFLGNTI-QYKNYGDISA-N
MW619.85 g/mol
LogP13.81
Rot. Bonds3

About 7-tert-butyl-1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzothiophene

7-tert-butyl-1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzothiophene (PubChem CID 171449642) has the molecular formula C46H34S and a molecular weight of 619.85 g/mol. Its IUPAC name is 7-tert-butyl-1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzothiophene.

Molecular Properties

Compound Name7-tert-butyl-1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzothiophene
PubChem CID171449642
Molecular FormulaC46H34S
Molecular Weight619.85 g/mol
Exact Mass619.24
IUPAC Name7-tert-butyl-1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzothiophene
SMILES[2H]c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5cccc6sc7cc(C(C)(C)C)ccc7c56)cc4)c4ccccc34)ccc2c1
InChIInChI=1S/C46H34S/c1-46(2,3)34-25-26-40-42(28-34)47-41-18-10-17-35(45(40)41)30-20-22-31(23-21-30)43-36-13-6-8-15-38(36)44(39-16-9-7-14-37(39)43)33-24-19-29-11-4-5-12-32(29)27-33/h4-28H,1-3H3/i4D
InChIKeyDOOKKSHVFLGNTI-QYKNYGDISA-N
XLogP13.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.85
LogP ≤ 513.81
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-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
CID 171449571
1-[4-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
CID 171449300
1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
CID 171449181
6-tert-butyl-1-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449125
7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449153
1-[2-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
CID 171449359
1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-4-phenyldibenzothiophene
CID 171449465
1,7-bis[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzothiophene
CID 166706217
6-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 171449697
6-(10-naphthalen-2-ylanthracen-9-yl)-18-(10-phenylanthracen-9-yl)-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
CID 59182796
4-deuterio-1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449653
1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 176777531

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzothiophene?
The IUPAC name of 7-tert-butyl-1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzothiophene (CID 171449642) is 7-tert-butyl-1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzothiophene.
What is the SMILES notation for 7-tert-butyl-1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzothiophene?
The canonical SMILES for 7-tert-butyl-1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzothiophene is [2H]c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5cccc6sc7cc(C(C)(C)C)ccc7c56)cc4)c4ccccc34)ccc2c1.
What is the InChIKey of 7-tert-butyl-1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzothiophene?
The InChIKey is DOOKKSHVFLGNTI-QYKNYGDISA-N. The full InChI is InChI=1S/C46H34S/c1-46(2,3)34-25-26-40-42(28-34)47-41-18-10-17-35(45(40)41)30-20-22-31(23-21-30)43-36-13-6-8-15-38(36)44(39-16-9-7-14-37(39)43)33-24-19-29-11-4-5-12-32(29)27-33/h4-28H,1-3H3/i4D.
What are the key properties of 7-tert-butyl-1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzothiophene?
7-tert-butyl-1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzothiophene has a molecular weight of 619.85 g/mol, XLogP of 13.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzothiophene is sourced from PubChem (CID 171449642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).