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

C63H54S — CID 167269546

IUPAC3-[3-(6,6,9,9,11,11-hexamethyl-7,8-dihydrobenzo[b]fluoren-3-yl)-3-(9,9'-spirobi[fluorene]-4'-yl)propyl]dibenzothiophene
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)-c1cc(C(CCc2ccc4c(c2)sc2ccccc24)c2cccc4c2-c2ccccc2C42c4ccccc4-c4ccccc42)ccc1C3(C)C
InChIInChI=1S/C63H54S/c1-60(2)32-33-61(3,4)56-37-54-48(36-55(56)60)47-35-39(28-31-49(47)62(54,5)6)40(29-26-38-27-30-44-43-18-10-14-25-57(43)64-58(44)34-38)45-20-15-24-53-59(45)46-19-9-13-23-52(46)63(53)50-21-11-7-16-41(50)42-17-8-12-22-51(42)63/h7-25,27-28,30-31,34-37,40H,26,29,32-33H2,1-6H3
InChIKeyVLMDJFXCWABDSV-UHFFFAOYSA-N
MW843.19 g/mol
LogP16.82
Rot. Bonds5

About 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

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 (PubChem CID 167269546) has the molecular formula C63H54S and a molecular weight of 843.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[3-(6,6,9,9,11,11-hexamethyl-7,8-dihydrobenzo[b]fluoren-3-yl)-3-(9,9'-spirobi[fluorene]-4'-yl)propyl]dibenzothiophene
PubChem CID167269546
Molecular FormulaC63H54S
Molecular Weight843.19 g/mol
Exact Mass842.39
IUPAC Name3-[3-(6,6,9,9,11,11-hexamethyl-7,8-dihydrobenzo[b]fluoren-3-yl)-3-(9,9'-spirobi[fluorene]-4'-yl)propyl]dibenzothiophene
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)-c1cc(C(CCc2ccc4c(c2)sc2ccccc24)c2cccc4c2-c2ccccc2C42c4ccccc4-c4ccccc42)ccc1C3(C)C
InChIInChI=1S/C63H54S/c1-60(2)32-33-61(3,4)56-37-54-48(36-55(56)60)47-35-39(28-31-49(47)62(54,5)6)40(29-26-38-27-30-44-43-18-10-14-25-57(43)64-58(44)34-38)45-20-15-24-53-59(45)46-19-9-13-23-52(46)63(53)50-21-11-7-16-41(50)42-17-8-12-22-51(42)63/h7-25,27-28,30-31,34-37,40H,26,29,32-33H2,1-6H3
InChIKeyVLMDJFXCWABDSV-UHFFFAOYSA-N
XLogP16.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.19
LogP ≤ 516.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 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 with MolForge

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Related Compounds

4-[3-dibenzofuran-3-yl-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)propyl]-N,N-diphenylaniline
CID 138667072
4-[2-(9,9-dimethylfluoren-2-yl)-1-(4-phenylphenyl)ethyl]spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]
CID 145291766
10-(1-dibenzothiophen-3-yl-3-phenylpropyl)spiro[benzo[c]fluorene-7,9'-xanthene]
CID 166877549
4'-[2-(4-dibenzothiophen-4-ylphenyl)-1-(9,9-dimethylfluoren-2-yl)ethyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15-octaene-13,9'-fluorene]
CID 139354022
9-[3-[3-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]dibenzothiophen-2-yl]-6H-benzo[c]thiochromene
CID 142405947
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
3-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 134387503
4'-[(9,9-dimethylfluoren-2-yl)-(4-phenylphenyl)methyl]-9,9'-spirobi[fluorene]
CID 140941835
2-dibenzothiophen-3-yl-4-[3-[(10,10-dimethyl-20-pentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)methyl]phenyl]-6-phenyl-1,3,5-triazine
CID 162362605
2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166995664
CID 146439503
CID 146439503

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CCC(C)(C)c2cc3c(cc21)-c1cc(C(CCc2ccc4c(c2)sc2ccccc24)c2cccc4c2-c2ccccc2C42c4ccccc4-c4ccccc42)ccc1C3(C)C.
What is the InChIKey of 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?
The InChIKey is VLMDJFXCWABDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H54S/c1-60(2)32-33-61(3,4)56-37-54-48(36-55(56)60)47-35-39(28-31-49(47)62(54,5)6)40(29-26-38-27-30-44-43-18-10-14-25-57(43)64-58(44)34-38)45-20-15-24-53-59(45)46-19-9-13-23-52(46)63(53)50-21-11-7-16-41(50)42-17-8-12-22-51(42)63/h7-25,27-28,30-31,34-37,40H,26,29,32-33H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 843.19 g/mol, XLogP of 16.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167269546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).