1-[4-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-phenyldibenzothiophene

C54H34S — CID 171449300

IUPAC1-[4-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
SMILES[2H]c1ccc2cc(-c3cccc(-c4c5ccccc5c(-c5ccc(-c6cccc7sc8cc(-c9ccccc9)ccc8c67)cc5)c5ccccc45)c3)ccc2c1
InChIInChI=1S/C54H34S/c1-2-12-35(13-3-1)42-30-31-49-51(34-42)55-50-23-11-22-44(54(49)50)37-25-27-38(28-26-37)52-45-18-6-8-20-47(45)53(48-21-9-7-19-46(48)52)43-17-10-16-40(33-43)41-29-24-36-14-4-5-15-39(36)32-41/h1-34H/i4D
InChIKeyTZWFJOTYMHKLCY-QYKNYGDISA-N
MW715.94 g/mol
LogP15.85
Rot. Bonds5

About 1-[4-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-phenyldibenzothiophene

1-[4-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-phenyldibenzothiophene (PubChem CID 171449300) has the molecular formula C54H34S and a molecular weight of 715.94 g/mol. Its IUPAC name is 1-[4-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-phenyldibenzothiophene.

Molecular Properties

Compound Name1-[4-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
PubChem CID171449300
Molecular FormulaC54H34S
Molecular Weight715.94 g/mol
Exact Mass715.24
IUPAC Name1-[4-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
SMILES[2H]c1ccc2cc(-c3cccc(-c4c5ccccc5c(-c5ccc(-c6cccc7sc8cc(-c9ccccc9)ccc8c67)cc5)c5ccccc45)c3)ccc2c1
InChIInChI=1S/C54H34S/c1-2-12-35(13-3-1)42-30-31-49-51(34-42)55-50-23-11-22-44(54(49)50)37-25-27-38(28-26-37)52-45-18-6-8-20-47(45)53(48-21-9-7-19-46(48)52)43-17-10-16-40(33-43)41-29-24-36-14-4-5-15-39(36)32-41/h1-34H/i4D
InChIKeyTZWFJOTYMHKLCY-QYKNYGDISA-N
XLogP15.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.94
LogP ≤ 515.85
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
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
7-tert-butyl-1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzothiophene
CID 171449642
1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
CID 171449181
1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-4-phenyldibenzothiophene
CID 171449465
1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 176777531
6-tert-butyl-1-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449125
6-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122426398
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
6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130190927

Frequently Asked Questions

What is the IUPAC name of 1-[4-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-phenyldibenzothiophene?
The IUPAC name of 1-[4-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-phenyldibenzothiophene (CID 171449300) is 1-[4-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-phenyldibenzothiophene.
What is the SMILES notation for 1-[4-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-phenyldibenzothiophene?
The canonical SMILES for 1-[4-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-phenyldibenzothiophene is [2H]c1ccc2cc(-c3cccc(-c4c5ccccc5c(-c5ccc(-c6cccc7sc8cc(-c9ccccc9)ccc8c67)cc5)c5ccccc45)c3)ccc2c1.
What is the InChIKey of 1-[4-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-phenyldibenzothiophene?
The InChIKey is TZWFJOTYMHKLCY-QYKNYGDISA-N. The full InChI is InChI=1S/C54H34S/c1-2-12-35(13-3-1)42-30-31-49-51(34-42)55-50-23-11-22-44(54(49)50)37-25-27-38(28-26-37)52-45-18-6-8-20-47(45)53(48-21-9-7-19-46(48)52)43-17-10-16-40(33-43)41-29-24-36-14-4-5-15-39(36)32-41/h1-34H/i4D.
What are the key properties of 1-[4-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-phenyldibenzothiophene?
1-[4-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-phenyldibenzothiophene has a molecular weight of 715.94 g/mol, XLogP of 15.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-phenyldibenzothiophene is sourced from PubChem (CID 171449300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).