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

C48H30S — CID 171449359

IUPAC1-[2-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
SMILES[2H]c1ccc2cc(-c3c4ccccc4c(-c4ccccc4-c4cccc5sc6cc(-c7ccccc7)ccc6c45)c4ccccc34)ccc2c1
InChIInChI=1S/C48H30S/c1-2-13-31(14-3-1)34-27-28-43-45(30-34)49-44-24-12-23-38(48(43)44)36-17-6-7-18-37(36)47-41-21-10-8-19-39(41)46(40-20-9-11-22-42(40)47)35-26-25-32-15-4-5-16-33(32)29-35/h1-30H/i4D
InChIKeyFSEHOUBUVCAVDT-QYKNYGDISA-N
MW639.84 g/mol
LogP14.18
Rot. Bonds4

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

1-[2-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene (PubChem CID 171449359) has the molecular formula C48H30S and a molecular weight of 639.84 g/mol. Its IUPAC name is 1-[2-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene.

Molecular Properties

Compound Name1-[2-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
PubChem CID171449359
Molecular FormulaC48H30S
Molecular Weight639.84 g/mol
Exact Mass639.21
IUPAC Name1-[2-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
SMILES[2H]c1ccc2cc(-c3c4ccccc4c(-c4ccccc4-c4cccc5sc6cc(-c7ccccc7)ccc6c45)c4ccccc34)ccc2c1
InChIInChI=1S/C48H30S/c1-2-13-31(14-3-1)34-27-28-43-45(30-34)49-44-24-12-23-38(48(43)44)36-17-6-7-18-37(36)47-41-21-10-8-19-39(41)46(40-20-9-11-22-42(40)47)35-26-25-32-15-4-5-16-33(32)29-35/h1-30H/i4D
InChIKeyFSEHOUBUVCAVDT-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-(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
7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449153
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
6-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 171449697
1-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
CID 153436518
7-tert-butyl-1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzothiophene
CID 171449642
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-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-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 122427490
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene?
The IUPAC name of 1-[2-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene (CID 171449359) is 1-[2-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene.
What is the SMILES notation for 1-[2-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene?
The canonical SMILES for 1-[2-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene is [2H]c1ccc2cc(-c3c4ccccc4c(-c4ccccc4-c4cccc5sc6cc(-c7ccccc7)ccc6c45)c4ccccc34)ccc2c1.
What is the InChIKey of 1-[2-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene?
The InChIKey is FSEHOUBUVCAVDT-QYKNYGDISA-N. The full InChI is InChI=1S/C48H30S/c1-2-13-31(14-3-1)34-27-28-43-45(30-34)49-44-24-12-23-38(48(43)44)36-17-6-7-18-37(36)47-41-21-10-8-19-39(41)46(40-20-9-11-22-42(40)47)35-26-25-32-15-4-5-16-33(32)29-35/h1-30H/i4D.
What are the key properties of 1-[2-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene?
1-[2-[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-[2-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene is sourced from PubChem (CID 171449359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).