N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-9-amine

C50H35NS — CID 164794740

IUPACN-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-9-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3cccc5cccc-4c35)cc21
InChIInChI=1S/C50H35NS/c1-49(2)40-20-7-6-18-36(40)37-28-26-34(30-44(37)49)51(33-16-4-3-5-17-33)35-27-29-38-39-19-12-14-32-15-13-23-43(48(32)39)50(45(38)31-35)41-21-8-10-24-46(41)52-47-25-11-9-22-42(47)50/h3-31H,1-2H3
InChIKeyWQPNUQBULATYHN-UHFFFAOYSA-N
MW681.90 g/mol
LogP13.44
Rot. Bonds3

About N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-9-amine

N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-9-amine (PubChem CID 164794740) has the molecular formula C50H35NS and a molecular weight of 681.90 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-9-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-9-amine
PubChem CID164794740
Molecular FormulaC50H35NS
Molecular Weight681.90 g/mol
Exact Mass681.25
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-9-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3cccc5cccc-4c35)cc21
InChIInChI=1S/C50H35NS/c1-49(2)40-20-7-6-18-36(40)37-28-26-34(30-44(37)49)51(33-16-4-3-5-17-33)35-27-29-38-39-19-12-14-32-15-13-23-43(48(32)39)50(45(38)31-35)41-21-8-10-24-46(41)52-47-25-11-9-22-42(47)50/h3-31H,1-2H3
InChIKeyWQPNUQBULATYHN-UHFFFAOYSA-N
XLogP13.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.90
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine
CID 164794037
N,N-diphenylspiro[benzo[a]phenalene-7,9'-fluorene]-9-amine
CID 146361908
N-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine
CID 138476029
N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine;N-(9,9-dimethylfluoren-3-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine
CID 165052697
9,9-dimethyl-N-(3-phenylphenyl)-N-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]fluoren-2-amine
CID 118533002
N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-3'-amine
CID 164793870
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
N-(9,9-dimethylfluoren-4-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine;9-(9,9-dimethylfluoren-2-yl)-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine;9-(9,9-dimethylfluoren-3-yl)-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine
CID 164961963
N-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine
CID 164794491
2-N,5-N-bis(9,9-dimethylfluoren-2-yl)-2-N,5-N-diphenyl-9,9'-spirobi[fluorene]-2,5-diamine
CID 137448787
N-phenyl-N-(9-phenyl-9H-fluoren-2-yl)spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine
CID 164793910
N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-yl-5'-phenylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-amine
CID 168812085

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-9-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-9-amine (CID 164794740) is N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-9-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-9-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-9-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3cccc5cccc-4c35)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-9-amine?
The InChIKey is WQPNUQBULATYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35NS/c1-49(2)40-20-7-6-18-36(40)37-28-26-34(30-44(37)49)51(33-16-4-3-5-17-33)35-27-29-38-39-19-12-14-32-15-13-23-43(48(32)39)50(45(38)31-35)41-21-8-10-24-46(41)52-47-25-11-9-22-42(47)50/h3-31H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-9-amine?
N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-9-amine has a molecular weight of 681.90 g/mol, XLogP of 13.44, 3 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-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-9-amine is sourced from PubChem (CID 164794740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).