N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine

C51H31NS2 — CID 164794936

IUPACN-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine
SMILESc1ccc2c(c1)Sc1ccc(N(c3ccc4c(c3)sc3ccccc34)c3cccc4ccccc34)cc1C21c2ccccc2-c2cccc3cccc1c23
InChIInChI=1S/C51H31NS2/c1-2-16-36-32(12-1)13-11-23-45(36)52(35-26-28-39-38-18-4-7-24-46(38)53-49(39)31-35)34-27-29-48-44(30-34)51(42-21-6-8-25-47(42)54-48)41-20-5-3-17-37(41)40-19-9-14-33-15-10-22-43(51)50(33)40/h1-31H
InChIKeyPJJMSGBOVJJUMY-UHFFFAOYSA-N
MW721.95 g/mol
LogP14.66
Rot. Bonds3

About N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine

N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine (PubChem CID 164794936) has the molecular formula C51H31NS2 and a molecular weight of 721.95 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine.

Molecular Properties

Compound NameN-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine
PubChem CID164794936
Molecular FormulaC51H31NS2
Molecular Weight721.95 g/mol
Exact Mass721.19
IUPAC NameN-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine
SMILESc1ccc2c(c1)Sc1ccc(N(c3ccc4c(c3)sc3ccccc34)c3cccc4ccccc34)cc1C21c2ccccc2-c2cccc3cccc1c23
InChIInChI=1S/C51H31NS2/c1-2-16-36-32(12-1)13-11-23-45(36)52(35-26-28-39-38-18-4-7-24-46(38)53-49(39)31-35)34-27-29-48-44(30-34)51(42-21-6-8-25-47(42)54-48)41-20-5-3-17-37(41)40-19-9-14-33-15-10-22-43(51)50(33)40/h1-31H
InChIKeyPJJMSGBOVJJUMY-UHFFFAOYSA-N
XLogP14.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.95
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine
CID 164794694
N-naphthalen-1-yl-N-(5'-phenylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)dibenzothiophen-3-amine
CID 168811954
N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-yldibenzofuran-3-amine
CID 164793860
9-dibenzothiophen-3-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine
CID 164793872
3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-phenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine
CID 166960069
N-naphthalen-1-yl-N-naphtho[1,2-b][1]benzothiol-9-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3-amine
CID 164794849
N-naphthalen-2-yl-N-(5-phenylnaphthalen-1-yl)spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine
CID 164793891
9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine
CID 164794005
N-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine
CID 164794491
3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine
CID 169305086
N-naphthalen-1-yl-N-(3-phenyl-7,7'-spirobi[benzo[a]phenalene]-3'-yl)dibenzothiophen-3-amine
CID 164950058
N-dibenzothiophen-3-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine
CID 162771361

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine?
The IUPAC name of N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine (CID 164794936) is N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine.
What is the SMILES notation for N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine?
The canonical SMILES for N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine is c1ccc2c(c1)Sc1ccc(N(c3ccc4c(c3)sc3ccccc34)c3cccc4ccccc34)cc1C21c2ccccc2-c2cccc3cccc1c23.
What is the InChIKey of N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine?
The InChIKey is PJJMSGBOVJJUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31NS2/c1-2-16-36-32(12-1)13-11-23-45(36)52(35-26-28-39-38-18-4-7-24-46(38)53-49(39)31-35)34-27-29-48-44(30-34)51(42-21-6-8-25-47(42)54-48)41-20-5-3-17-37(41)40-19-9-14-33-15-10-22-43(51)50(33)40/h1-31H.
What are the key properties of N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine?
N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine has a molecular weight of 721.95 g/mol, XLogP of 14.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine is sourced from PubChem (CID 164794936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).