N-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine

C58H39NS — CID 164794491

IUPACN-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine
SMILESCC1(C)c2cc(N(c3ccc4c(c3)Sc3ccccc3C43c4ccccc4-c4cccc5cccc3c45)c3cccc4ccccc34)ccc2-c2ccc3ccccc3c21
InChIInChI=1S/C58H39NS/c1-57(2)51-34-39(29-32-44(51)46-31-28-37-15-4-6-20-42(37)56(46)57)59(52-26-13-16-36-14-3-5-19-41(36)52)40-30-33-49-54(35-40)60-53-27-10-9-24-48(53)58(49)47-23-8-7-21-43(47)45-22-11-17-38-18-12-25-50(58)55(38)45/h3-35H,1-2H3
InChIKeyATPJHEBZVYADES-UHFFFAOYSA-N
MW782.02 g/mol
LogP15.75
Rot. Bonds3

About N-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine

N-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine (PubChem CID 164794491) has the molecular formula C58H39NS and a molecular weight of 782.02 g/mol. Its IUPAC name is N-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine.

Molecular Properties

Compound NameN-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine
PubChem CID164794491
Molecular FormulaC58H39NS
Molecular Weight782.02 g/mol
Exact Mass781.28
IUPAC NameN-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine
SMILESCC1(C)c2cc(N(c3ccc4c(c3)Sc3ccccc3C43c4ccccc4-c4cccc5cccc3c45)c3cccc4ccccc34)ccc2-c2ccc3ccccc3c21
InChIInChI=1S/C58H39NS/c1-57(2)51-34-39(29-32-44(51)46-31-28-37-15-4-6-20-42(37)56(46)57)59(52-26-13-16-36-14-3-5-19-41(36)52)40-30-33-49-54(35-40)60-53-27-10-9-24-48(53)58(49)47-23-8-7-21-43(47)45-22-11-17-38-18-12-25-50(58)55(38)45/h3-35H,1-2H3
InChIKeyATPJHEBZVYADES-UHFFFAOYSA-N
XLogP15.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.02
LogP ≤ 515.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)spiro[benzo[a]fluorene-11,9'-thioxanthene]-9-amine
CID 164730805
N-naphthalen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine
CID 164794575
N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine
CID 164794936
N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine
CID 164794037
N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-9-amine
CID 164794740
N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-ylspiro[benzo[g]fluorene-7,9'-fluorene]-9-amine
CID 165158535
2,7-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-ylspiro[fluorene-9,9'-thioxanthene]-2'-amine
CID 174283536
N-naphthalen-2-yl-N-(5-phenylnaphthalen-1-yl)spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine
CID 164793891
N-naphthalen-1-yl-N-(3-phenylnaphthalen-2-yl)spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-amine
CID 164794895
N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-yldibenzofuran-3-amine
CID 164793860
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)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

Frequently Asked Questions

What is the IUPAC name of N-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine?
The IUPAC name of N-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine (CID 164794491) is N-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine.
What is the SMILES notation for N-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine?
The canonical SMILES for N-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine is CC1(C)c2cc(N(c3ccc4c(c3)Sc3ccccc3C43c4ccccc4-c4cccc5cccc3c45)c3cccc4ccccc34)ccc2-c2ccc3ccccc3c21.
What is the InChIKey of N-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine?
The InChIKey is ATPJHEBZVYADES-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39NS/c1-57(2)51-34-39(29-32-44(51)46-31-28-37-15-4-6-20-42(37)56(46)57)59(52-26-13-16-36-14-3-5-19-41(36)52)40-30-33-49-54(35-40)60-53-27-10-9-24-48(53)58(49)47-23-8-7-21-43(47)45-22-11-17-38-18-12-25-50(58)55(38)45/h3-35H,1-2H3.
What are the key properties of N-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine?
N-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine has a molecular weight of 782.02 g/mol, XLogP of 15.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine is sourced from PubChem (CID 164794491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).