9-[3-[3-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]dibenzothiophen-2-yl]-6H-benzo[c]thiochromene

C55H42S2 — CID 142405947

IUPAC9-[3-[3-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]dibenzothiophen-2-yl]-6H-benzo[c]thiochromene
SMILESCC1(C)c2ccccc2-c2ccc(C(CCc3cc4sc5ccccc5c4cc3-c3ccc4c(c3)-c3ccccc3SC4)c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C55H42S2/c1-55(2)50-17-9-6-14-43(50)44-29-27-39(31-51(44)55)42(37-22-20-36(21-23-37)35-12-4-3-5-13-35)28-26-40-32-54-49(46-16-8-11-19-53(46)57-54)33-47(40)38-24-25-41-34-56-52-18-10-7-15-45(52)48(41)30-38/h3-25,27,29-33,42H,26,28,34H2,1-2H3
InChIKeyCFUXEPNUGMCCEF-UHFFFAOYSA-N
MW767.08 g/mol
LogP15.73
Rot. Bonds7

About 9-[3-[3-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]dibenzothiophen-2-yl]-6H-benzo[c]thiochromene

9-[3-[3-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]dibenzothiophen-2-yl]-6H-benzo[c]thiochromene (PubChem CID 142405947) has the molecular formula C55H42S2 and a molecular weight of 767.08 g/mol. Its IUPAC name is 9-[3-[3-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]dibenzothiophen-2-yl]-6H-benzo[c]thiochromene.

Molecular Properties

Compound Name9-[3-[3-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]dibenzothiophen-2-yl]-6H-benzo[c]thiochromene
PubChem CID142405947
Molecular FormulaC55H42S2
Molecular Weight767.08 g/mol
Exact Mass766.27
IUPAC Name9-[3-[3-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]dibenzothiophen-2-yl]-6H-benzo[c]thiochromene
SMILESCC1(C)c2ccccc2-c2ccc(C(CCc3cc4sc5ccccc5c4cc3-c3ccc4c(c3)-c3ccccc3SC4)c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C55H42S2/c1-55(2)50-17-9-6-14-43(50)44-29-27-39(31-51(44)55)42(37-22-20-36(21-23-37)35-12-4-3-5-13-35)28-26-40-32-54-49(46-16-8-11-19-53(46)57-54)33-47(40)38-24-25-41-34-56-52-18-10-7-15-45(52)48(41)30-38/h3-25,27,29-33,42H,26,28,34H2,1-2H3
InChIKeyCFUXEPNUGMCCEF-UHFFFAOYSA-N
XLogP15.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.08
LogP ≤ 515.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-[2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1-(2-phenylphenyl)propyl]spiro[fluorene-9,9'-thioxanthene]
CID 170180419
3-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 134387503
9,9-dimethyl-2-[1-(4-phenylphenyl)propyl]fluorene
CID 144810151
2-[10-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-7-yl)anthracen-9-yl]dibenzothiophene
CID 122426757
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 121323471
1-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 145331799
4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585075
4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine
CID 171582951
2-dibenzothiophen-2-yl-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine;N-[4-(2-dibenzothiophen-2-yldibenzothiophen-3-yl)phenyl]-N,4-diphenylaniline;N-[4-(2-dibenzothiophen-2-yldibenzothiophen-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;2-dibenzothiophen-2-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-3-amine;2-dibenzothiophen-2-yl-N-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-3-amine;N-[4-[2-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 163755516
6-[4-[3-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]phenyl]-3,3-dimethyl-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
CID 144605658
2-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]-6,6,12,12-tetramethyl-4-phenylindeno[1,2-b]fluorene
CID 142541185
3-[1-[2,5-bis(9,9-dimethylfluoren-3-yl)phenyl]ethyl]dibenzothiophene
CID 145377675

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]dibenzothiophen-2-yl]-6H-benzo[c]thiochromene?
The IUPAC name of 9-[3-[3-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]dibenzothiophen-2-yl]-6H-benzo[c]thiochromene (CID 142405947) is 9-[3-[3-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]dibenzothiophen-2-yl]-6H-benzo[c]thiochromene.
What is the SMILES notation for 9-[3-[3-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]dibenzothiophen-2-yl]-6H-benzo[c]thiochromene?
The canonical SMILES for 9-[3-[3-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]dibenzothiophen-2-yl]-6H-benzo[c]thiochromene is CC1(C)c2ccccc2-c2ccc(C(CCc3cc4sc5ccccc5c4cc3-c3ccc4c(c3)-c3ccccc3SC4)c3ccc(-c4ccccc4)cc3)cc21.
What is the InChIKey of 9-[3-[3-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]dibenzothiophen-2-yl]-6H-benzo[c]thiochromene?
The InChIKey is CFUXEPNUGMCCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42S2/c1-55(2)50-17-9-6-14-43(50)44-29-27-39(31-51(44)55)42(37-22-20-36(21-23-37)35-12-4-3-5-13-35)28-26-40-32-54-49(46-16-8-11-19-53(46)57-54)33-47(40)38-24-25-41-34-56-52-18-10-7-15-45(52)48(41)30-38/h3-25,27,29-33,42H,26,28,34H2,1-2H3.
What are the key properties of 9-[3-[3-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]dibenzothiophen-2-yl]-6H-benzo[c]thiochromene?
9-[3-[3-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]dibenzothiophen-2-yl]-6H-benzo[c]thiochromene has a molecular weight of 767.08 g/mol, XLogP of 15.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[3-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]dibenzothiophen-2-yl]-6H-benzo[c]thiochromene is sourced from PubChem (CID 142405947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).