3-[1-[2,5-bis(9,9-dimethylfluoren-3-yl)phenyl]ethyl]dibenzothiophene

C50H40S — CID 145377675

IUPAC3-[1-[2,5-bis(9,9-dimethylfluoren-3-yl)phenyl]ethyl]dibenzothiophene
SMILESCC(c1ccc2c(c1)sc1ccccc12)c1cc(-c2ccc3c(c2)-c2ccccc2C3(C)C)ccc1-c1ccc2c(c1)-c1ccccc1C2(C)C
InChIInChI=1S/C50H40S/c1-30(31-18-23-39-38-14-8-11-17-47(38)51-48(39)29-31)40-26-32(33-20-24-45-41(27-33)36-12-6-9-15-43(36)49(45,2)3)19-22-35(40)34-21-25-46-42(28-34)37-13-7-10-16-44(37)50(46,4)5/h6-30H,1-5H3
InChIKeyIFLHLETYXBSCFL-UHFFFAOYSA-N
MW672.94 g/mol
LogP14.15
Rot. Bonds4

About 3-[1-[2,5-bis(9,9-dimethylfluoren-3-yl)phenyl]ethyl]dibenzothiophene

3-[1-[2,5-bis(9,9-dimethylfluoren-3-yl)phenyl]ethyl]dibenzothiophene (PubChem CID 145377675) has the molecular formula C50H40S and a molecular weight of 672.94 g/mol. Its IUPAC name is 3-[1-[2,5-bis(9,9-dimethylfluoren-3-yl)phenyl]ethyl]dibenzothiophene.

Molecular Properties

Compound Name3-[1-[2,5-bis(9,9-dimethylfluoren-3-yl)phenyl]ethyl]dibenzothiophene
PubChem CID145377675
Molecular FormulaC50H40S
Molecular Weight672.94 g/mol
Exact Mass672.29
IUPAC Name3-[1-[2,5-bis(9,9-dimethylfluoren-3-yl)phenyl]ethyl]dibenzothiophene
SMILESCC(c1ccc2c(c1)sc1ccccc12)c1cc(-c2ccc3c(c2)-c2ccccc2C3(C)C)ccc1-c1ccc2c(c1)-c1ccccc1C2(C)C
InChIInChI=1S/C50H40S/c1-30(31-18-23-39-38-14-8-11-17-47(38)51-48(39)29-31)40-26-32(33-20-24-45-41(27-33)36-12-6-9-15-43(36)49(45,2)3)19-22-35(40)34-21-25-46-42(28-34)37-13-7-10-16-44(37)50(46,4)5/h6-30H,1-5H3
InChIKeyIFLHLETYXBSCFL-UHFFFAOYSA-N
XLogP14.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.94
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 134387503
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 168839548
4-dibenzothiophen-3-yl-2-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(4-phenylphenyl)pyrimidine
CID 168777570
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-phenylaniline
CID 168839480
2-dibenzothiophen-3-yl-N-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-N-(3-phenylphenyl)aniline
CID 168839739
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine
CID 171583556
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-9,9-dimethylfluoren-4-amine
CID 168840172
2-[10-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-7-yl)anthracen-9-yl]dibenzothiophene
CID 122426757
N-(2-dibenzothiophen-3-ylnaphthalen-1-yl)-9,9-dimethylfluoren-3-amine
CID 164774487
1-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 145331799
4-dibenzothiophen-2-yl-6-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168777088
3-bromo-7-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 130250823

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,5-bis(9,9-dimethylfluoren-3-yl)phenyl]ethyl]dibenzothiophene?
The IUPAC name of 3-[1-[2,5-bis(9,9-dimethylfluoren-3-yl)phenyl]ethyl]dibenzothiophene (CID 145377675) is 3-[1-[2,5-bis(9,9-dimethylfluoren-3-yl)phenyl]ethyl]dibenzothiophene.
What is the SMILES notation for 3-[1-[2,5-bis(9,9-dimethylfluoren-3-yl)phenyl]ethyl]dibenzothiophene?
The canonical SMILES for 3-[1-[2,5-bis(9,9-dimethylfluoren-3-yl)phenyl]ethyl]dibenzothiophene is CC(c1ccc2c(c1)sc1ccccc12)c1cc(-c2ccc3c(c2)-c2ccccc2C3(C)C)ccc1-c1ccc2c(c1)-c1ccccc1C2(C)C.
What is the InChIKey of 3-[1-[2,5-bis(9,9-dimethylfluoren-3-yl)phenyl]ethyl]dibenzothiophene?
The InChIKey is IFLHLETYXBSCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40S/c1-30(31-18-23-39-38-14-8-11-17-47(38)51-48(39)29-31)40-26-32(33-20-24-45-41(27-33)36-12-6-9-15-43(36)49(45,2)3)19-22-35(40)34-21-25-46-42(28-34)37-13-7-10-16-44(37)50(46,4)5/h6-30H,1-5H3.
What are the key properties of 3-[1-[2,5-bis(9,9-dimethylfluoren-3-yl)phenyl]ethyl]dibenzothiophene?
3-[1-[2,5-bis(9,9-dimethylfluoren-3-yl)phenyl]ethyl]dibenzothiophene has a molecular weight of 672.94 g/mol, XLogP of 14.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,5-bis(9,9-dimethylfluoren-3-yl)phenyl]ethyl]dibenzothiophene is sourced from PubChem (CID 145377675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).