2-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-4-methyldibenzothiophene

C43H28S — CID 171449427

IUPAC2-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-4-methyldibenzothiophene
SMILES[2H]c1ccc2cc(-c3cccc(-c4c5ccccc5c(-c5cc(C)c6sc7ccccc7c6c5)c5ccccc45)c3)ccc2c1
InChIInChI=1S/C43H28S/c1-27-23-33(26-39-34-15-8-9-20-40(34)44-43(27)39)42-37-18-6-4-16-35(37)41(36-17-5-7-19-38(36)42)32-14-10-13-30(25-32)31-22-21-28-11-2-3-12-29(28)24-31/h2-26H,1H3/i2D
InChIKeySWJCTDWNMZZYFR-VMNATFBRSA-N
MW577.77 g/mol
LogP12.82
Rot. Bonds3

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

2-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-4-methyldibenzothiophene (PubChem CID 171449427) has the molecular formula C43H28S and a molecular weight of 577.77 g/mol. Its IUPAC name is 2-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-4-methyldibenzothiophene.

Molecular Properties

Compound Name2-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-4-methyldibenzothiophene
PubChem CID171449427
Molecular FormulaC43H28S
Molecular Weight577.77 g/mol
Exact Mass577.20
IUPAC Name2-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-4-methyldibenzothiophene
SMILES[2H]c1ccc2cc(-c3cccc(-c4c5ccccc5c(-c5cc(C)c6sc7ccccc7c6c5)c5ccccc45)c3)ccc2c1
InChIInChI=1S/C43H28S/c1-27-23-33(26-39-34-15-8-9-20-40(34)44-43(27)39)42-37-18-6-4-16-35(37)41(36-17-5-7-19-38(36)42)32-14-10-13-30(25-32)31-22-21-28-11-2-3-12-29(28)24-31/h2-26H,1H3/i2D
InChIKeySWJCTDWNMZZYFR-VMNATFBRSA-N
XLogP12.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.77
LogP ≤ 512.82
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

4-tert-butyl-2-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449246
5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzothiole
CID 122425735
7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449153
1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-4-phenyldibenzothiophene
CID 171449465
1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
CID 171449181
14-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-12,16-dithiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 130190792
2-[4-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-4-propan-2-yldibenzothiophene
CID 171449558
1-[4-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
CID 171449300
6-tert-butyl-1-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449125
9-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 118503751
7-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122427036
6-deuterio-2-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 171449401

Frequently Asked Questions

What is the IUPAC name of 2-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-4-methyldibenzothiophene?
The IUPAC name of 2-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-4-methyldibenzothiophene (CID 171449427) is 2-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-4-methyldibenzothiophene.
What is the SMILES notation for 2-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-4-methyldibenzothiophene?
The canonical SMILES for 2-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-4-methyldibenzothiophene is [2H]c1ccc2cc(-c3cccc(-c4c5ccccc5c(-c5cc(C)c6sc7ccccc7c6c5)c5ccccc45)c3)ccc2c1.
What is the InChIKey of 2-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-4-methyldibenzothiophene?
The InChIKey is SWJCTDWNMZZYFR-VMNATFBRSA-N. The full InChI is InChI=1S/C43H28S/c1-27-23-33(26-39-34-15-8-9-20-40(34)44-43(27)39)42-37-18-6-4-16-35(37)41(36-17-5-7-19-38(36)42)32-14-10-13-30(25-32)31-22-21-28-11-2-3-12-29(28)24-31/h2-26H,1H3/i2D.
What are the key properties of 2-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-4-methyldibenzothiophene?
2-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-4-methyldibenzothiophene has a molecular weight of 577.77 g/mol, XLogP of 12.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-4-methyldibenzothiophene is sourced from PubChem (CID 171449427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).