2-(10-phenylanthracen-9-yl)-4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene

C76H46S — CID 90209751

IUPAC2-(10-phenylanthracen-9-yl)-4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene
SMILESc1ccc(-c2c3ccccc3c(-c3cc(-c4ccc5c6c(cccc46)-c4c-5c(-c5ccccc5)c5c(-c6ccccc6)ccc(-c6ccccc6)c5c4-c4ccccc4)c4sc5ccccc5c4c3)c3ccccc23)cc1
InChIInChI=1S/C76H46S/c1-6-23-47(24-7-1)53-41-42-54(48-25-8-2-9-26-48)73-70(51-31-14-5-15-32-51)75-63-44-43-55(57-38-22-39-62(71(57)63)74(75)69(72(53)73)50-29-12-4-13-30-50)64-45-52(46-65-56-33-20-21-40-66(56)77-76(64)65)68-60-36-18-16-34-58(60)67(49-27-10-3-11-28-49)59-35-17-19-37-61(59)68/h1-46H
InChIKeyAWDUNQRCVCYTKT-UHFFFAOYSA-N
MW991.27 g/mol
LogP21.98
Rot. Bonds7

About 2-(10-phenylanthracen-9-yl)-4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene

2-(10-phenylanthracen-9-yl)-4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene (PubChem CID 90209751) has the molecular formula C76H46S and a molecular weight of 991.27 g/mol. Its IUPAC name is 2-(10-phenylanthracen-9-yl)-4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene.

Molecular Properties

Compound Name2-(10-phenylanthracen-9-yl)-4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene
PubChem CID90209751
Molecular FormulaC76H46S
Molecular Weight991.27 g/mol
Exact Mass990.33
IUPAC Name2-(10-phenylanthracen-9-yl)-4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene
SMILESc1ccc(-c2c3ccccc3c(-c3cc(-c4ccc5c6c(cccc46)-c4c-5c(-c5ccccc5)c5c(-c6ccccc6)ccc(-c6ccccc6)c5c4-c4ccccc4)c4sc5ccccc5c4c3)c3ccccc23)cc1
InChIInChI=1S/C76H46S/c1-6-23-47(24-7-1)53-41-42-54(48-25-8-2-9-26-48)73-70(51-31-14-5-15-32-51)75-63-44-43-55(57-38-22-39-62(71(57)63)74(75)69(72(53)73)50-29-12-4-13-30-50)64-45-52(46-65-56-33-20-21-40-66(56)77-76(64)65)68-60-36-18-16-34-58(60)67(49-27-10-3-11-28-49)59-35-17-19-37-61(59)68/h1-46H
InChIKeyAWDUNQRCVCYTKT-UHFFFAOYSA-N
XLogP21.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.27
LogP ≤ 521.98
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

2-(10-phenylanthracen-9-yl)-4-(7,8,9,10-tetraphenylfluoranthen-3-yl)dibenzothiophene
CID 90209780
4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene
CID 90209868
6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-phenyldibenzothiophene
CID 90209671
4-[7,12-bis(4-methylphenyl)benzo[k]fluoranthen-3-yl]-2-pyren-1-yldibenzothiophene
CID 90209705
4-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)-2,8-diphenyldibenzothiophene
CID 90209846
4-[8-dibenzothiophen-4-yl-10-(4-phenylphenyl)anthracen-1-yl]dibenzothiophene
CID 155333209
1-[8-dibenzothiophen-1-yl-10-(4-phenylphenyl)anthracen-1-yl]dibenzothiophene;4-[8-dibenzothiophen-4-yl-10-(4-phenylphenyl)anthracen-1-yl]dibenzothiophene
CID 157269152
4-(9,10-diphenylanthracen-1-yl)dibenzothiophene
CID 58323324
4-[3-[9,10-diphenyl-6-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 58261884
12-phenyl-7-(4-phenylphenyl)-4-[12-phenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 58988853
4-[3-[9-phenyl-10-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 58261875
2-(4,5-diphenylnaphthalen-1-yl)-9-phenyl-10-(4-phenylphenyl)anthracene
CID 123360409

Frequently Asked Questions

What is the IUPAC name of 2-(10-phenylanthracen-9-yl)-4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene?
The IUPAC name of 2-(10-phenylanthracen-9-yl)-4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene (CID 90209751) is 2-(10-phenylanthracen-9-yl)-4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene.
What is the SMILES notation for 2-(10-phenylanthracen-9-yl)-4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene?
The canonical SMILES for 2-(10-phenylanthracen-9-yl)-4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene is c1ccc(-c2c3ccccc3c(-c3cc(-c4ccc5c6c(cccc46)-c4c-5c(-c5ccccc5)c5c(-c6ccccc6)ccc(-c6ccccc6)c5c4-c4ccccc4)c4sc5ccccc5c4c3)c3ccccc23)cc1.
What is the InChIKey of 2-(10-phenylanthracen-9-yl)-4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene?
The InChIKey is AWDUNQRCVCYTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H46S/c1-6-23-47(24-7-1)53-41-42-54(48-25-8-2-9-26-48)73-70(51-31-14-5-15-32-51)75-63-44-43-55(57-38-22-39-62(71(57)63)74(75)69(72(53)73)50-29-12-4-13-30-50)64-45-52(46-65-56-33-20-21-40-66(56)77-76(64)65)68-60-36-18-16-34-58(60)67(49-27-10-3-11-28-49)59-35-17-19-37-61(59)68/h1-46H.
What are the key properties of 2-(10-phenylanthracen-9-yl)-4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene?
2-(10-phenylanthracen-9-yl)-4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene has a molecular weight of 991.27 g/mol, XLogP of 21.98, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-phenylanthracen-9-yl)-4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene is sourced from PubChem (CID 90209751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).