3-[3-[2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1-(2-phenylphenyl)propyl]spiro[fluorene-9,9'-thioxanthene]

C71H52S — CID 170180419

IUPAC3-[3-[2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1-(2-phenylphenyl)propyl]spiro[fluorene-9,9'-thioxanthene]
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccccc4CCC(c4ccc5c(c4)-c4ccccc4C54c5ccccc5Sc5ccccc54)c4ccccc4-c4ccccc4)c4ccccc34)cc21
InChIInChI=1S/C71H52S/c1-70(2)62-30-14-12-28-58(62)60-40-37-49(45-67(60)70)53-41-42-57(56-27-11-10-26-55(53)56)51-23-7-6-22-47(51)36-39-52(54-25-9-8-24-50(54)46-20-4-3-5-21-46)48-38-43-64-61(44-48)59-29-13-15-31-63(59)71(64)65-32-16-18-34-68(65)72-69-35-19-17-33-66(69)71/h3-35,37-38,40-45,52H,36,39H2,1-2H3
InChIKeyHADPMIBOGAXXBD-UHFFFAOYSA-N
MW937.26 g/mol
LogP18.74
Rot. Bonds8

About 3-[3-[2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1-(2-phenylphenyl)propyl]spiro[fluorene-9,9'-thioxanthene]

3-[3-[2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1-(2-phenylphenyl)propyl]spiro[fluorene-9,9'-thioxanthene] (PubChem CID 170180419) has the molecular formula C71H52S and a molecular weight of 937.26 g/mol. Its IUPAC name is 3-[3-[2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1-(2-phenylphenyl)propyl]spiro[fluorene-9,9'-thioxanthene].

Molecular Properties

Compound Name3-[3-[2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1-(2-phenylphenyl)propyl]spiro[fluorene-9,9'-thioxanthene]
PubChem CID170180419
Molecular FormulaC71H52S
Molecular Weight937.26 g/mol
Exact Mass936.38
IUPAC Name3-[3-[2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1-(2-phenylphenyl)propyl]spiro[fluorene-9,9'-thioxanthene]
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccccc4CCC(c4ccc5c(c4)-c4ccccc4C54c5ccccc5Sc5ccccc54)c4ccccc4-c4ccccc4)c4ccccc34)cc21
InChIInChI=1S/C71H52S/c1-70(2)62-30-14-12-28-58(62)60-40-37-49(45-67(60)70)53-41-42-57(56-27-11-10-26-55(53)56)51-23-7-6-22-47(51)36-39-52(54-25-9-8-24-50(54)46-20-4-3-5-21-46)48-38-43-64-61(44-48)59-29-13-15-31-63(59)71(64)65-32-16-18-34-68(65)72-69-35-19-17-33-66(69)71/h3-35,37-38,40-45,52H,36,39H2,1-2H3
InChIKeyHADPMIBOGAXXBD-UHFFFAOYSA-N
XLogP18.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.26
LogP ≤ 518.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

12-(9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170016222
12-[3-(9,9-dimethylfluoren-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170030712
2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-9,9-dimethylfluorene
CID 59133432
2-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]-6,6,12,12-tetramethyl-4-phenylindeno[1,2-b]fluorene
CID 142541185
9-[3-[3-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]dibenzothiophen-2-yl]-6H-benzo[c]thiochromene
CID 142405947
3-[3-(9,9-dimethylfluoren-2-yl)-4-(2-phenylphenyl)butan-2-yl]-6-[3-(9,9-dimethylfluoren-2-yl)-2-(2-phenylphenyl)butyl]-9,9'-spirobi[fluorene]
CID 123592677
2-[10-(4-phenylphenyl)anthracen-9-yl]spiro[fluorene-9,9'-thioxanthene]
CID 167178487
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146326926
3-[3-(6,6,9,9,11,11-hexamethyl-7,8-dihydrobenzo[b]fluoren-3-yl)-3-(9,9'-spirobi[fluorene]-4'-yl)propyl]dibenzothiophene
CID 167269546
2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine
CID 118427220
9,9-dimethyl-2-[1-(4-phenylphenyl)propyl]fluorene
CID 144810151
3'-(4-chloro-2-phenylphenyl)spiro[fluorene-9,9'-thioxanthene]
CID 166844662

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1-(2-phenylphenyl)propyl]spiro[fluorene-9,9'-thioxanthene]?
The IUPAC name of 3-[3-[2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1-(2-phenylphenyl)propyl]spiro[fluorene-9,9'-thioxanthene] (CID 170180419) is 3-[3-[2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1-(2-phenylphenyl)propyl]spiro[fluorene-9,9'-thioxanthene].
What is the SMILES notation for 3-[3-[2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1-(2-phenylphenyl)propyl]spiro[fluorene-9,9'-thioxanthene]?
The canonical SMILES for 3-[3-[2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1-(2-phenylphenyl)propyl]spiro[fluorene-9,9'-thioxanthene] is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccccc4CCC(c4ccc5c(c4)-c4ccccc4C54c5ccccc5Sc5ccccc54)c4ccccc4-c4ccccc4)c4ccccc34)cc21.
What is the InChIKey of 3-[3-[2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1-(2-phenylphenyl)propyl]spiro[fluorene-9,9'-thioxanthene]?
The InChIKey is HADPMIBOGAXXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H52S/c1-70(2)62-30-14-12-28-58(62)60-40-37-49(45-67(60)70)53-41-42-57(56-27-11-10-26-55(53)56)51-23-7-6-22-47(51)36-39-52(54-25-9-8-24-50(54)46-20-4-3-5-21-46)48-38-43-64-61(44-48)59-29-13-15-31-63(59)71(64)65-32-16-18-34-68(65)72-69-35-19-17-33-66(69)71/h3-35,37-38,40-45,52H,36,39H2,1-2H3.
What are the key properties of 3-[3-[2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1-(2-phenylphenyl)propyl]spiro[fluorene-9,9'-thioxanthene]?
3-[3-[2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1-(2-phenylphenyl)propyl]spiro[fluorene-9,9'-thioxanthene] has a molecular weight of 937.26 g/mol, XLogP of 18.74, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1-(2-phenylphenyl)propyl]spiro[fluorene-9,9'-thioxanthene] is sourced from PubChem (CID 170180419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).