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]

C66H47NS — CID 139354022

IUPAC4'-[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]
SMILESCC1(C)c2ccccc2-c2ccc(C(Cc3ccc(-c4cccc5c4sc4ccccc45)cc3)c3cccc4c3-c3ccccc3C43C4=C(CCC=C4)n4c5ccccc5c5cccc3c54)cc21
InChIInChI=1S/C66H47NS/c1-65(2)53-24-7-3-16-44(53)45-37-36-42(39-58(45)65)52(38-40-32-34-41(35-33-40)43-20-13-23-50-47-18-6-12-31-61(47)68-64(43)50)48-21-14-27-56-62(48)51-19-4-8-25-54(51)66(56)55-26-9-11-30-60(55)67-59-29-10-5-17-46(59)49-22-15-28-57(66)63(49)67/h3-10,12-29,31-37,39,52H,11,30,38H2,1-2H3
InChIKeyAOQMVVGKFNVQPR-UHFFFAOYSA-N
MW886.18 g/mol
LogP17.40
Rot. Bonds5

About 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]

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] (PubChem CID 139354022) has the molecular formula C66H47NS and a molecular weight of 886.18 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name4'-[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]
PubChem CID139354022
Molecular FormulaC66H47NS
Molecular Weight886.18 g/mol
Exact Mass885.34
IUPAC Name4'-[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]
SMILESCC1(C)c2ccccc2-c2ccc(C(Cc3ccc(-c4cccc5c4sc4ccccc45)cc3)c3cccc4c3-c3ccccc3C43C4=C(CCC=C4)n4c5ccccc5c5cccc3c54)cc21
InChIInChI=1S/C66H47NS/c1-65(2)53-24-7-3-16-44(53)45-37-36-42(39-58(45)65)52(38-40-32-34-41(35-33-40)43-20-13-23-50-47-18-6-12-31-61(47)68-64(43)50)48-21-14-27-56-62(48)51-19-4-8-25-54(51)66(56)55-26-9-11-30-60(55)67-59-29-10-5-17-46(59)49-22-15-28-57(66)63(49)67/h3-10,12-29,31-37,39,52H,11,30,38H2,1-2H3
InChIKeyAOQMVVGKFNVQPR-UHFFFAOYSA-N
XLogP17.40
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.18
LogP ≤ 517.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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] with MolForge

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Related Compounds

4-[2-(9,9-dimethylfluoren-2-yl)-1-(4-phenylphenyl)ethyl]spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]
CID 145291766
2'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]
CID 135140336
N-(4-dibenzothiophen-4-ylphenyl)-N-spiro[benzo[c]fluorene-7,9'-fluorene]-5-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine
CID 135168139
N-(4-dibenzothiophen-4-ylphenyl)-N-(3-phenylphenyl)-5-[9-[4-(3-phenyl-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-ylanilino)phenyl]dibenzothiophen-4-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4'-amine
CID 167177216
2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-(2-phenylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-(4-phenylphenyl)-1,3,5-triazine;4'-[4-(4-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 167545940
N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine
CID 135166419
9-[4-[2-phenyl-1-(9,9'-spirobi[fluorene]-4'-yl)ethyl]phenyl]carbazole
CID 137468969
N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-(2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-ylphenyl)fluoren-2-amine
CID 121391711
5-(4-dibenzothiophen-4-ylphenyl)-12-phenylindolo[3,2-c]carbazole;11-(9,9-dimethylfluoren-2-yl)-5-phenylindolo[3,2-b]carbazole
CID 160917580
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
3-(9,9-dimethylfluoren-2-yl)-9-(9,9'-spirobi[fluorene]-4-yl)carbazole
CID 170015355
2-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)-9-[4-(9,9-dimethylfluoren-4-yl)dibenzothiophen-2-yl]carbazole
CID 166962609

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is CC1(C)c2ccccc2-c2ccc(C(Cc3ccc(-c4cccc5c4sc4ccccc45)cc3)c3cccc4c3-c3ccccc3C43C4=C(CCC=C4)n4c5ccccc5c5cccc3c54)cc21.
What is the InChIKey of 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]?
The InChIKey is AOQMVVGKFNVQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H47NS/c1-65(2)53-24-7-3-16-44(53)45-37-36-42(39-58(45)65)52(38-40-32-34-41(35-33-40)43-20-13-23-50-47-18-6-12-31-61(47)68-64(43)50)48-21-14-27-56-62(48)51-19-4-8-25-54(51)66(56)55-26-9-11-30-60(55)67-59-29-10-5-17-46(59)49-22-15-28-57(66)63(49)67/h3-10,12-29,31-37,39,52H,11,30,38H2,1-2H3.
What are the key properties of 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]?
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] has a molecular weight of 886.18 g/mol, XLogP of 17.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 139354022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).