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

C48H30S — CID 171449571

IUPAC1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
SMILES[2H]c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5cccc6sc7cc(-c8ccccc8)ccc7c56)cc4)c4ccccc34)ccc2c1
InChIInChI=1S/C48H30S/c1-2-11-31(12-3-1)36-27-28-43-45(30-36)49-44-20-10-19-38(48(43)44)33-22-24-34(25-23-33)46-39-15-6-8-17-41(39)47(42-18-9-7-16-40(42)46)37-26-21-32-13-4-5-14-35(32)29-37/h1-30H/i4D
InChIKeySNULQKNFVZSJCX-QYKNYGDISA-N
MW639.84 g/mol
LogP14.18
Rot. Bonds4

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

1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene (PubChem CID 171449571) 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]-7-phenyldibenzothiophene.

Molecular Properties

Compound Name1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
PubChem CID171449571
Molecular FormulaC48H30S
Molecular Weight639.84 g/mol
Exact Mass639.21
IUPAC Name1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
SMILES[2H]c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5cccc6sc7cc(-c8ccccc8)ccc7c56)cc4)c4ccccc34)ccc2c1
InChIInChI=1S/C48H30S/c1-2-11-31(12-3-1)36-27-28-43-45(30-36)49-44-20-10-19-38(48(43)44)33-22-24-34(25-23-33)46-39-15-6-8-17-41(39)47(42-18-9-7-16-40(42)46)37-26-21-32-13-4-5-14-35(32)29-37/h1-30H/i4D
InChIKeySNULQKNFVZSJCX-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

1-[4-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
CID 171449300
1-[2-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
CID 171449359
7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449153
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
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
1-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
CID 153436518
3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene
CID 157450840

Frequently Asked Questions

What is the IUPAC name of 1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene?
The IUPAC name of 1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene (CID 171449571) is 1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene.
What is the SMILES notation for 1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene?
The canonical SMILES for 1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene is [2H]c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5cccc6sc7cc(-c8ccccc8)ccc7c56)cc4)c4ccccc34)ccc2c1.
What is the InChIKey of 1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene?
The InChIKey is SNULQKNFVZSJCX-QYKNYGDISA-N. The full InChI is InChI=1S/C48H30S/c1-2-11-31(12-3-1)36-27-28-43-45(30-36)49-44-20-10-19-38(48(43)44)33-22-24-34(25-23-33)46-39-15-6-8-17-41(39)47(42-18-9-7-16-40(42)46)37-26-21-32-13-4-5-14-35(32)29-37/h1-30H/i4D.
What are the key properties of 1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene?
1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-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]-7-phenyldibenzothiophene is sourced from PubChem (CID 171449571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).