2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene

C50H30S2 — CID 59745938

IUPAC2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene
SMILESc1ccc(-c2c3ccc(-c4ccc5sc6ccccc6c5c4)cc3c(-c3ccccc3)c3cc(-c4ccc5sc6ccccc6c5c4)ccc23)cc1
InChIInChI=1S/C50H30S2/c1-3-11-31(12-4-1)49-39-23-19-33(35-21-25-47-41(27-35)37-15-7-9-17-45(37)51-47)29-43(39)50(32-13-5-2-6-14-32)44-30-34(20-24-40(44)49)36-22-26-48-42(28-36)38-16-8-10-18-46(38)52-48/h1-30H
InChIKeyYWVRYOPGQXQUIQ-UHFFFAOYSA-N
MW694.92 g/mol
LogP15.40
Rot. Bonds4

About 2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene

2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene (PubChem CID 59745938) has the molecular formula C50H30S2 and a molecular weight of 694.92 g/mol. Its IUPAC name is 2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene.

Molecular Properties

Compound Name2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene
PubChem CID59745938
Molecular FormulaC50H30S2
Molecular Weight694.92 g/mol
Exact Mass694.18
IUPAC Name2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene
SMILESc1ccc(-c2c3ccc(-c4ccc5sc6ccccc6c5c4)cc3c(-c3ccccc3)c3cc(-c4ccc5sc6ccccc6c5c4)ccc23)cc1
InChIInChI=1S/C50H30S2/c1-3-11-31(12-4-1)49-39-23-19-33(35-21-25-47-41(27-35)37-15-7-9-17-45(37)51-47)29-43(39)50(32-13-5-2-6-14-32)44-30-34(20-24-40(44)49)36-22-26-48-42(28-36)38-16-8-10-18-46(38)52-48/h1-30H
InChIKeyYWVRYOPGQXQUIQ-UHFFFAOYSA-N
XLogP15.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.92
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[10-[3-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 153438373
7-[4-(10-phenylanthracen-9-yl)phenyl]-3,23-dithiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene
CID 130213013
5-dibenzothiophen-2-yl-2-[10-(4-phenylphenyl)anthracen-9-yl]pyridine
CID 153187941
7-[4-(10-phenylanthracen-9-yl)phenyl]-3,22-dithiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
CID 130213022
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703
2-[3-[10-(4-tert-butylphenyl)-9-phenylanthracen-2-yl]phenyl]dibenzothiophene;2-[3-[10-(4-methylphenyl)-9-phenylanthracen-2-yl]phenyl]dibenzothiophene;2-[3-[10-phenyl-9-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 160759480
2-phenyl-8-[7-(8-phenyldibenzothiophen-2-yl)triphenylen-2-yl]dibenzothiophene
CID 144568506
19-[10-[4-(10-phenylanthracen-9-yl)phenyl]anthracen-9-yl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 153472144
18-[3-(10-phenylanthracen-9-yl)phenyl]-3,22-dithiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene
CID 130213026
2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 118503421
6-[3-(10-phenylanthracen-9-yl)phenyl]-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 122426392

Frequently Asked Questions

What is the IUPAC name of 2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene?
The IUPAC name of 2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene (CID 59745938) is 2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene.
What is the SMILES notation for 2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene?
The canonical SMILES for 2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene is c1ccc(-c2c3ccc(-c4ccc5sc6ccccc6c5c4)cc3c(-c3ccccc3)c3cc(-c4ccc5sc6ccccc6c5c4)ccc23)cc1.
What is the InChIKey of 2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene?
The InChIKey is YWVRYOPGQXQUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30S2/c1-3-11-31(12-4-1)49-39-23-19-33(35-21-25-47-41(27-35)37-15-7-9-17-45(37)51-47)29-43(39)50(32-13-5-2-6-14-32)44-30-34(20-24-40(44)49)36-22-26-48-42(28-36)38-16-8-10-18-46(38)52-48/h1-30H.
What are the key properties of 2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene?
2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene has a molecular weight of 694.92 g/mol, XLogP of 15.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene is sourced from PubChem (CID 59745938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).