4-[4-[4-bromo-9-(4-dibenzothiophen-4-ylphenyl)fluoren-9-yl]phenyl]dibenzothiophene

C49H29BrS2 — CID 154955071

IUPAC4-[4-[4-bromo-9-(4-dibenzothiophen-4-ylphenyl)fluoren-9-yl]phenyl]dibenzothiophene
SMILESBrc1cccc2c1-c1ccccc1C2(c1ccc(-c2cccc3c2sc2ccccc23)cc1)c1ccc(-c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C49H29BrS2/c50-43-19-9-18-42-46(43)40-12-1-4-17-41(40)49(42,32-26-22-30(23-27-32)34-13-7-15-38-36-10-2-5-20-44(36)51-47(34)38)33-28-24-31(25-29-33)35-14-8-16-39-37-11-3-6-21-45(37)52-48(35)39/h1-29H
InChIKeyYSBORTJTDWVRHM-UHFFFAOYSA-N
MW761.81 g/mol
LogP14.88
Rot. Bonds4

About 4-[4-[4-bromo-9-(4-dibenzothiophen-4-ylphenyl)fluoren-9-yl]phenyl]dibenzothiophene

4-[4-[4-bromo-9-(4-dibenzothiophen-4-ylphenyl)fluoren-9-yl]phenyl]dibenzothiophene (PubChem CID 154955071) has the molecular formula C49H29BrS2 and a molecular weight of 761.81 g/mol. Its IUPAC name is 4-[4-[4-bromo-9-(4-dibenzothiophen-4-ylphenyl)fluoren-9-yl]phenyl]dibenzothiophene.

Molecular Properties

Compound Name4-[4-[4-bromo-9-(4-dibenzothiophen-4-ylphenyl)fluoren-9-yl]phenyl]dibenzothiophene
PubChem CID154955071
Molecular FormulaC49H29BrS2
Molecular Weight761.81 g/mol
Exact Mass760.09
IUPAC Name4-[4-[4-bromo-9-(4-dibenzothiophen-4-ylphenyl)fluoren-9-yl]phenyl]dibenzothiophene
SMILESBrc1cccc2c1-c1ccccc1C2(c1ccc(-c2cccc3c2sc2ccccc23)cc1)c1ccc(-c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C49H29BrS2/c50-43-19-9-18-42-46(43)40-12-1-4-17-41(40)49(42,32-26-22-30(23-27-32)34-13-7-15-38-36-10-2-5-20-44(36)51-47(34)38)33-28-24-31(25-29-33)35-14-8-16-39-37-11-3-6-21-45(37)52-48(35)39/h1-29H
InChIKeyYSBORTJTDWVRHM-UHFFFAOYSA-N
XLogP14.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.81
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-[4-[9-(4-dibenzothiophen-4-ylphenyl)fluoren-9-yl]phenyl]phenyl]dibenzothiophene
CID 66686478
2-[4-[9-(4-dibenzothiophen-4-ylphenyl)fluoren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 145377395
4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603309
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-9,9-diphenylfluoren-4-amine
CID 121424236
4-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-naphthalen-1-ylpyrimidine
CID 171603591
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
4-[3-[3-[3-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115866
2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine
CID 167349336
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-4-yl)-9,9'-spirobi[fluorene]-2-amine
CID 121423435
4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
CID 102194736
N-[4-[9,9-bis(4-dibenzothiophen-4-ylphenyl)fluoren-4-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 164769029
2-dibenzothiophen-4-yl-4-[2-(4-phenylphenyl)phenyl]-6-(7,9,9-triphenylfluoren-4-yl)-1,3,5-triazine
CID 167349621

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-bromo-9-(4-dibenzothiophen-4-ylphenyl)fluoren-9-yl]phenyl]dibenzothiophene?
The IUPAC name of 4-[4-[4-bromo-9-(4-dibenzothiophen-4-ylphenyl)fluoren-9-yl]phenyl]dibenzothiophene (CID 154955071) is 4-[4-[4-bromo-9-(4-dibenzothiophen-4-ylphenyl)fluoren-9-yl]phenyl]dibenzothiophene.
What is the SMILES notation for 4-[4-[4-bromo-9-(4-dibenzothiophen-4-ylphenyl)fluoren-9-yl]phenyl]dibenzothiophene?
The canonical SMILES for 4-[4-[4-bromo-9-(4-dibenzothiophen-4-ylphenyl)fluoren-9-yl]phenyl]dibenzothiophene is Brc1cccc2c1-c1ccccc1C2(c1ccc(-c2cccc3c2sc2ccccc23)cc1)c1ccc(-c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of 4-[4-[4-bromo-9-(4-dibenzothiophen-4-ylphenyl)fluoren-9-yl]phenyl]dibenzothiophene?
The InChIKey is YSBORTJTDWVRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29BrS2/c50-43-19-9-18-42-46(43)40-12-1-4-17-41(40)49(42,32-26-22-30(23-27-32)34-13-7-15-38-36-10-2-5-20-44(36)51-47(34)38)33-28-24-31(25-29-33)35-14-8-16-39-37-11-3-6-21-45(37)52-48(35)39/h1-29H.
What are the key properties of 4-[4-[4-bromo-9-(4-dibenzothiophen-4-ylphenyl)fluoren-9-yl]phenyl]dibenzothiophene?
4-[4-[4-bromo-9-(4-dibenzothiophen-4-ylphenyl)fluoren-9-yl]phenyl]dibenzothiophene has a molecular weight of 761.81 g/mol, XLogP of 14.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-bromo-9-(4-dibenzothiophen-4-ylphenyl)fluoren-9-yl]phenyl]dibenzothiophene is sourced from PubChem (CID 154955071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).