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

C50H35NS — CID 164794037

IUPACN-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4cccc5cccc3c45)cc21
InChIInChI=1S/C50H35NS/c1-49(2)40-21-8-6-18-36(40)38-28-26-34(30-44(38)49)51(33-16-4-3-5-17-33)35-27-29-47-45(31-35)50(42-23-10-11-25-46(42)52-47)41-22-9-7-19-37(41)39-20-12-14-32-15-13-24-43(50)48(32)39/h3-31H,1-2H3
InChIKeyFIBAZZQREFXQSF-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]-2'-amine

N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine (PubChem CID 164794037) 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]-2'-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine
PubChem CID164794037
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]-2'-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4cccc5cccc3c45)cc21
InChIInChI=1S/C50H35NS/c1-49(2)40-21-8-6-18-36(40)38-28-26-34(30-44(38)49)51(33-16-4-3-5-17-33)35-27-29-47-45(31-35)50(42-23-10-11-25-46(42)52-47)41-22-9-7-19-37(41)39-20-12-14-32-15-13-24-43(50)48(32)39/h3-31H,1-2H3
InChIKeyFIBAZZQREFXQSF-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]-9-amine
CID 164794740
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
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-diphenylspiro[benzo[a]fluorene-11,9'-thioxanthene]-2'-amine
CID 166934032
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
N-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine
CID 164794491
N-phenyl-N-(9-phenyl-9H-fluoren-2-yl)spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine
CID 164793910
N-naphthalen-2-yl-N-(5-phenylnaphthalen-1-yl)spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine
CID 164793891
N-[7-(1-benzofuran-2-yl)-9,9-dimethylfluoren-2-yl]-N-phenylspiro[fluorene-9,9'-thioxanthene]-3-amine
CID 155061866
9,9-dimethyl-N-(4-phenylphenyl)-N-(2-spiro[fluorene-9,9'-thioxanthene]-1-ylphenyl)fluoren-2-amine
CID 146333787

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine (CID 164794037) is N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4cccc5cccc3c45)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine?
The InChIKey is FIBAZZQREFXQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35NS/c1-49(2)40-21-8-6-18-36(40)38-28-26-34(30-44(38)49)51(33-16-4-3-5-17-33)35-27-29-47-45(31-35)50(42-23-10-11-25-46(42)52-47)41-22-9-7-19-37(41)39-20-12-14-32-15-13-24-43(50)48(32)39/h3-31H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine?
N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-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]-2'-amine is sourced from PubChem (CID 164794037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).