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

C48H30S — CID 171449465

IUPAC1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-4-phenyldibenzothiophene
SMILES[2H]c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5ccc(-c6ccccc6)c6sc7ccccc7c56)cc4)c4ccccc34)ccc2c1
InChIInChI=1S/C48H30S/c1-2-13-32(14-3-1)38-29-28-37(47-43-20-10-11-21-44(43)49-48(38)47)33-23-25-34(26-24-33)45-39-16-6-8-18-41(39)46(42-19-9-7-17-40(42)45)36-27-22-31-12-4-5-15-35(31)30-36/h1-30H/i4D
InChIKeyBDTRROQQDJKYHL-QYKNYGDISA-N
MW639.84 g/mol
LogP14.18
Rot. Bonds4

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

1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-4-phenyldibenzothiophene (PubChem CID 171449465) has the molecular formula C48H30S and a molecular weight of 639.84 g/mol. Its IUPAC name is 1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-4-phenyldibenzothiophene.

Molecular Properties

Compound Name1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-4-phenyldibenzothiophene
PubChem CID171449465
Molecular FormulaC48H30S
Molecular Weight639.84 g/mol
Exact Mass639.21
IUPAC Name1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-4-phenyldibenzothiophene
SMILES[2H]c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5ccc(-c6ccccc6)c6sc7ccccc7c56)cc4)c4ccccc34)ccc2c1
InChIInChI=1S/C48H30S/c1-2-13-32(14-3-1)38-29-28-37(47-43-20-10-11-21-44(43)49-48(38)47)33-23-25-34(26-24-33)45-39-16-6-8-18-41(39)46(42-19-9-7-17-40(42)45)36-27-22-31-12-4-5-15-35(31)30-36/h1-30H/i4D
InChIKeyBDTRROQQDJKYHL-QYKNYGDISA-N
XLogP14.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.84
LogP ≤ 514.18
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-[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]-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
4-deuterio-1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449653
1,4-diphenyldibenzothiophene
CID 145331773
6-tert-butyl-1-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449125
7-tert-butyl-1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzothiophene
CID 171449642
2-naphthalen-2-yl-5-(10-naphthalen-2-ylanthracen-9-yl)-1-phenyl-[1]benzothiolo[3,2-e][1]benzothiole
CID 176745912
2-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-4-methyldibenzothiophene
CID 171449427
3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyldibenzothiophene
CID 59413088
5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzothiole
CID 176742695

Frequently Asked Questions

What is the IUPAC name of 1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-4-phenyldibenzothiophene?
The IUPAC name of 1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-4-phenyldibenzothiophene (CID 171449465) is 1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-4-phenyldibenzothiophene.
What is the SMILES notation for 1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-4-phenyldibenzothiophene?
The canonical SMILES for 1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-4-phenyldibenzothiophene is [2H]c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5ccc(-c6ccccc6)c6sc7ccccc7c56)cc4)c4ccccc34)ccc2c1.
What is the InChIKey of 1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-4-phenyldibenzothiophene?
The InChIKey is BDTRROQQDJKYHL-QYKNYGDISA-N. The full InChI is InChI=1S/C48H30S/c1-2-13-32(14-3-1)38-29-28-37(47-43-20-10-11-21-44(43)49-48(38)47)33-23-25-34(26-24-33)45-39-16-6-8-18-41(39)46(42-19-9-7-17-40(42)45)36-27-22-31-12-4-5-15-35(31)30-36/h1-30H/i4D.
What are the key properties of 1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-4-phenyldibenzothiophene?
1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-4-phenyldibenzothiophene has a molecular weight of 639.84 g/mol, XLogP of 14.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-4-phenyldibenzothiophene is sourced from PubChem (CID 171449465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).