4'-(9,9-dimethylfluoren-2-yl)-5-(9-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'-thioxanthene]-4'-ylphenanthren-3-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'-thioxanthene]

C91H56N2S2 — CID 163805630

IUPAC4'-(9,9-dimethylfluoren-2-yl)-5-(9-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'-thioxanthene]-4'-ylphenanthren-3-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'-thioxanthene]
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc4c3Sc3ccccc3C43c4ccccc4-n4c5ccc(-c6ccc7cc(-c8cccc9c8Sc8ccccc8C98c9ccccc9-n9c%10ccccc%10c%10cccc8c%109)c8ccccc8c7c6)cc5c5cccc3c54)cc21
InChIInChI=1S/C91H56N2S2/c1-89(2)69-29-7-5-23-60(69)61-47-45-56(52-78(61)89)57-25-17-36-76-87(57)94-83-41-15-10-32-72(83)90(76)71-31-9-14-40-82(71)93-80-48-46-54(50-68(80)64-27-19-35-75(90)86(64)93)53-43-44-55-51-67(59-22-4-3-21-58(59)66(55)49-53)65-28-20-37-77-88(65)95-84-42-16-11-33-73(84)91(77)70-30-8-13-39-81(70)92-79-38-12-6-24-62(79)63-26-18-34-74(91)85(63)92/h3-52H,1-2H3
InChIKeyNIUHXRJLAGYAOZ-UHFFFAOYSA-N
MW1241.60 g/mol
LogP23.82
Rot. Bonds3

About 4'-(9,9-dimethylfluoren-2-yl)-5-(9-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'-thioxanthene]-4'-ylphenanthren-3-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'-thioxanthene]

4'-(9,9-dimethylfluoren-2-yl)-5-(9-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'-thioxanthene]-4'-ylphenanthren-3-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'-thioxanthene] (PubChem CID 163805630) has the molecular formula C91H56N2S2 and a molecular weight of 1241.60 g/mol. Its IUPAC name is 4'-(9,9-dimethylfluoren-2-yl)-5-(9-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'-thioxanthene]-4'-ylphenanthren-3-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'-thioxanthene].

Molecular Properties

Compound Name4'-(9,9-dimethylfluoren-2-yl)-5-(9-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'-thioxanthene]-4'-ylphenanthren-3-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'-thioxanthene]
PubChem CID163805630
Molecular FormulaC91H56N2S2
Molecular Weight1241.60 g/mol
Exact Mass1240.39
IUPAC Name4'-(9,9-dimethylfluoren-2-yl)-5-(9-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'-thioxanthene]-4'-ylphenanthren-3-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'-thioxanthene]
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc4c3Sc3ccccc3C43c4ccccc4-n4c5ccc(-c6ccc7cc(-c8cccc9c8Sc8ccccc8C98c9ccccc9-n9c%10ccccc%10c%10cccc8c%109)c8ccccc8c7c6)cc5c5cccc3c54)cc21
InChIInChI=1S/C91H56N2S2/c1-89(2)69-29-7-5-23-60(69)61-47-45-56(52-78(61)89)57-25-17-36-76-87(57)94-83-41-15-10-32-72(83)90(76)71-31-9-14-40-82(71)93-80-48-46-54(50-68(80)64-27-19-35-75(90)86(64)93)53-43-44-55-51-67(59-22-4-3-21-58(59)66(55)49-53)65-28-20-37-77-88(65)95-84-42-16-11-33-73(84)91(77)70-30-8-13-39-81(70)92-79-38-12-6-24-62(79)63-26-18-34-74(91)85(63)92/h3-52H,1-2H3
InChIKeyNIUHXRJLAGYAOZ-UHFFFAOYSA-N
XLogP23.82
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001241.60
LogP ≤ 523.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4'-(9,9-dimethylfluoren-2-yl)-5-(9-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'-thioxanthene]-4'-ylphenanthren-3-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'-thioxanthene] with MolForge

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Related Compounds

4'-dibenzofuran-2-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'-thioxanthene]
CID 135140198
2'-(9,9-dimethylfluoren-4-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'-thioxanthene]
CID 135139987
4'-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)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'-thioxanthene]
CID 146519501
6'-(2',7'-diphenylspiro[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'-thioxanthene]-5-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-13,13'-2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene]
CID 135143671
2'-phenylspiro[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'-thioxanthene]
CID 135139965
3-(9,9-dimethylfluoren-2-yl)-9-(9,9'-spirobi[fluorene]-4-yl)carbazole
CID 170015355
4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 166996084
2'-(4-fluorophenyl)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'-thioxanthene]
CID 135139985
9-phenyl-3-(5'-phenyl-9,9'-spirobi[thioxanthene]-4'-yl)carbazole
CID 118698364
9,9-dimethyl-N-phenyl-N-(4-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'-thioxanthene]-3'-ylphenyl)fluoren-2-amine;9,9-dimethyl-N-phenyl-N-(4-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'-xanthene]-3'-ylphenyl)fluoren-2-amine;N-[4-(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]-2'-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 158884428
N,N-bis(4-phenylphenyl)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'-thioxanthene]-4'-amine
CID 135140219
9-phenyl-1-(7'-phenyl-9,9'-spirobi[thioxanthene]-4'-yl)carbazole
CID 118698641

Frequently Asked Questions

What is the IUPAC name of 4'-(9,9-dimethylfluoren-2-yl)-5-(9-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'-thioxanthene]-4'-ylphenanthren-3-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'-thioxanthene]?
The IUPAC name of 4'-(9,9-dimethylfluoren-2-yl)-5-(9-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'-thioxanthene]-4'-ylphenanthren-3-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'-thioxanthene] (CID 163805630) is 4'-(9,9-dimethylfluoren-2-yl)-5-(9-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'-thioxanthene]-4'-ylphenanthren-3-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'-thioxanthene].
What is the SMILES notation for 4'-(9,9-dimethylfluoren-2-yl)-5-(9-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'-thioxanthene]-4'-ylphenanthren-3-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'-thioxanthene]?
The canonical SMILES for 4'-(9,9-dimethylfluoren-2-yl)-5-(9-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'-thioxanthene]-4'-ylphenanthren-3-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'-thioxanthene] is CC1(C)c2ccccc2-c2ccc(-c3cccc4c3Sc3ccccc3C43c4ccccc4-n4c5ccc(-c6ccc7cc(-c8cccc9c8Sc8ccccc8C98c9ccccc9-n9c%10ccccc%10c%10cccc8c%109)c8ccccc8c7c6)cc5c5cccc3c54)cc21.
What is the InChIKey of 4'-(9,9-dimethylfluoren-2-yl)-5-(9-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'-thioxanthene]-4'-ylphenanthren-3-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'-thioxanthene]?
The InChIKey is NIUHXRJLAGYAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H56N2S2/c1-89(2)69-29-7-5-23-60(69)61-47-45-56(52-78(61)89)57-25-17-36-76-87(57)94-83-41-15-10-32-72(83)90(76)71-31-9-14-40-82(71)93-80-48-46-54(50-68(80)64-27-19-35-75(90)86(64)93)53-43-44-55-51-67(59-22-4-3-21-58(59)66(55)49-53)65-28-20-37-77-88(65)95-84-42-16-11-33-73(84)91(77)70-30-8-13-39-81(70)92-79-38-12-6-24-62(79)63-26-18-34-74(91)85(63)92/h3-52H,1-2H3.
What are the key properties of 4'-(9,9-dimethylfluoren-2-yl)-5-(9-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'-thioxanthene]-4'-ylphenanthren-3-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'-thioxanthene]?
4'-(9,9-dimethylfluoren-2-yl)-5-(9-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'-thioxanthene]-4'-ylphenanthren-3-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'-thioxanthene] has a molecular weight of 1241.60 g/mol, XLogP of 23.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(9,9-dimethylfluoren-2-yl)-5-(9-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'-thioxanthene]-4'-ylphenanthren-3-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'-thioxanthene] is sourced from PubChem (CID 163805630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).