N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)spiro[benzo[a]fluorene-11,9'-thioxanthene]-9-amine

C56H39NS — CID 164730805

IUPACN-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)spiro[benzo[a]fluorene-11,9'-thioxanthene]-9-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3c-4ccc4ccccc34)c3ccccc3-c3ccccc3)cc21
InChIInChI=1S/C56H39NS/c1-55(2)46-22-10-8-21-42(46)43-32-29-38(34-49(43)55)57(51-25-13-9-19-40(51)36-16-4-3-5-17-36)39-30-33-44-45-31-28-37-18-6-7-20-41(37)54(45)56(50(44)35-39)47-23-11-14-26-52(47)58-53-27-15-12-24-48(53)56/h3-35H,1-2H3
InChIKeyKZAJOJWVPUCBIJ-UHFFFAOYSA-N
MW758.00 g/mol
LogP15.11
Rot. Bonds4

About N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)spiro[benzo[a]fluorene-11,9'-thioxanthene]-9-amine

N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)spiro[benzo[a]fluorene-11,9'-thioxanthene]-9-amine (PubChem CID 164730805) has the molecular formula C56H39NS and a molecular weight of 758.00 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)spiro[benzo[a]fluorene-11,9'-thioxanthene]-9-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)spiro[benzo[a]fluorene-11,9'-thioxanthene]-9-amine
PubChem CID164730805
Molecular FormulaC56H39NS
Molecular Weight758.00 g/mol
Exact Mass757.28
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)spiro[benzo[a]fluorene-11,9'-thioxanthene]-9-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3c-4ccc4ccccc34)c3ccccc3-c3ccccc3)cc21
InChIInChI=1S/C56H39NS/c1-55(2)46-22-10-8-21-42(46)43-32-29-38(34-49(43)55)57(51-25-13-9-19-40(51)36-16-4-3-5-17-36)39-30-33-44-45-31-28-37-18-6-7-20-41(37)54(45)56(50(44)35-39)47-23-11-14-26-52(47)58-53-27-15-12-24-48(53)56/h3-35H,1-2H3
InChIKeyKZAJOJWVPUCBIJ-UHFFFAOYSA-N
XLogP15.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.00
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-bis(9,9-dimethylfluoren-2-yl)spiro[benzo[a]thioxanthene-12,9'-fluorene]-9-amine;N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)spiro[benzo[a]thioxanthene-12,9'-fluorene]-9-amine;N,N-diphenyl-4-spiro[benzo[a]thioxanthene-12,9'-fluorene]-9-ylaniline;N,4-diphenyl-N-(4-spiro[benzo[a]thioxanthene-12,9'-fluorene]-9-ylphenyl)aniline
CID 158976914
9,9-dimethyl-N-(4-phenylphenyl)-N-(2-spiro[fluorene-9,9'-thioxanthene]-1-ylphenyl)fluoren-2-amine
CID 146333787
N,N-diphenylspiro[benzo[a]fluorene-11,9'-thioxanthene]-9-amine
CID 164730946
N-(9,9-dimethylfluoren-2-yl)-8'-phenyl-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 137448810
N-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine
CID 164794491
2,7-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-ylspiro[fluorene-9,9'-thioxanthene]-2'-amine
CID 174283536
N,N-diphenylspiro[benzo[a]fluorene-11,9'-thioxanthene]-2'-amine
CID 166934032
N-[2-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)spiro[benzo[a]fluorene-11,9'-fluorene]-2'-amine;N-(9,9-diphenylfluoren-2-yl)-11,11-dimethyl-N-phenylbenzo[b]fluoren-2-amine
CID 167626753
N-(9,9-dimethylfluoren-2-yl)-1,8'-diphenyl-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 147050983
9,9-dimethyl-N-(1-naphthalen-1-ylnaphthalen-2-yl)-N-(2-phenylphenyl)fluoren-2-amine
CID 164774447
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine
CID 58983323
N,N-bis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;1-N,1-N-diphenyl-4-N,4-N-bis[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;4-N-naphthalen-1-yl-1-N,1-N-bis[4-(N-naphthalen-1-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine;2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis-phenyl-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 159694712

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)spiro[benzo[a]fluorene-11,9'-thioxanthene]-9-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)spiro[benzo[a]fluorene-11,9'-thioxanthene]-9-amine (CID 164730805) is N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)spiro[benzo[a]fluorene-11,9'-thioxanthene]-9-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)spiro[benzo[a]fluorene-11,9'-thioxanthene]-9-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)spiro[benzo[a]fluorene-11,9'-thioxanthene]-9-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3c-4ccc4ccccc34)c3ccccc3-c3ccccc3)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)spiro[benzo[a]fluorene-11,9'-thioxanthene]-9-amine?
The InChIKey is KZAJOJWVPUCBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39NS/c1-55(2)46-22-10-8-21-42(46)43-32-29-38(34-49(43)55)57(51-25-13-9-19-40(51)36-16-4-3-5-17-36)39-30-33-44-45-31-28-37-18-6-7-20-41(37)54(45)56(50(44)35-39)47-23-11-14-26-52(47)58-53-27-15-12-24-48(53)56/h3-35H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)spiro[benzo[a]fluorene-11,9'-thioxanthene]-9-amine?
N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)spiro[benzo[a]fluorene-11,9'-thioxanthene]-9-amine has a molecular weight of 758.00 g/mol, XLogP of 15.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)spiro[benzo[a]fluorene-11,9'-thioxanthene]-9-amine is sourced from PubChem (CID 164730805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).