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

C51H31NOS — CID 164793860

IUPACN-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-yldibenzofuran-3-amine
SMILESc1ccc2c(c1)Sc1ccc(N(c3ccc4c(c3)oc3ccccc34)c3cccc4ccccc34)cc1C21c2ccccc2-c2cccc3cccc1c23
InChIInChI=1S/C51H31NOS/c1-2-16-36-32(12-1)13-11-23-45(36)52(35-26-28-39-38-18-4-7-24-46(38)53-47(39)31-35)34-27-29-49-44(30-34)51(42-21-6-8-25-48(42)54-49)41-20-5-3-17-37(41)40-19-9-14-33-15-10-22-43(51)50(33)40/h1-31H
InChIKeyKWVAKWOCLVOVRT-UHFFFAOYSA-N
MW705.88 g/mol
LogP14.19
Rot. Bonds3

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

N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-yldibenzofuran-3-amine (PubChem CID 164793860) has the molecular formula C51H31NOS and a molecular weight of 705.88 g/mol. Its IUPAC name is N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-yldibenzofuran-3-amine.

Molecular Properties

Compound NameN-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-yldibenzofuran-3-amine
PubChem CID164793860
Molecular FormulaC51H31NOS
Molecular Weight705.88 g/mol
Exact Mass705.21
IUPAC NameN-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-yldibenzofuran-3-amine
SMILESc1ccc2c(c1)Sc1ccc(N(c3ccc4c(c3)oc3ccccc34)c3cccc4ccccc34)cc1C21c2ccccc2-c2cccc3cccc1c23
InChIInChI=1S/C51H31NOS/c1-2-16-36-32(12-1)13-11-23-45(36)52(35-26-28-39-38-18-4-7-24-46(38)53-47(39)31-35)34-27-29-49-44(30-34)51(42-21-6-8-25-48(42)54-49)41-20-5-3-17-37(41)40-19-9-14-33-15-10-22-43(51)50(33)40/h1-31H
InChIKeyKWVAKWOCLVOVRT-UHFFFAOYSA-N
XLogP14.19
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.88
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-naphthalen-1-yl-N-(3'-phenyl-7,7'-spirobi[benzo[a]phenalene]-9'-yl)dibenzofuran-3-amine
CID 164974952
N-naphthalen-2-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-ylnaphtho[2,3-b][1]benzofuran-3-amine
CID 164794861
N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine
CID 164794936
N-dibenzofuran-3-yl-9-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-ylcarbazol-2-amine
CID 164794814
2-N-dibenzofuran-3-yl-1-N,1-N-diphenyl-2-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,2-diamine
CID 166960062
N,N-di(spiro[fluorene-9,9'-thioxanthene]-2-yl)dibenzofuran-3-amine
CID 138476092
9-dibenzofuran-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine
CID 164794905
N-naphthalen-1-yl-N-(6-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)dibenzofuran-3-amine
CID 168811913
N-naphthalen-2-yl-N-(5-phenylnaphthalen-1-yl)spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine
CID 164793891
N-naphthalen-2-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3-ylnaphtho[1,2-b][1]benzofuran-9-amine
CID 164794305
N-dibenzofuran-1-yl-9-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-ylcarbazol-2-amine;9-dibenzofuran-3-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-ylcarbazol-2-amine;9-dibenzothiophen-2-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-ylcarbazol-2-amine
CID 165064213
N-naphthalen-1-yl-N-(9'-phenyl-7,7'-spirobi[benzo[a]phenalene]-3-yl)dibenzofuran-3-amine
CID 164990036

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-yldibenzofuran-3-amine?
The IUPAC name of N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-yldibenzofuran-3-amine (CID 164793860) is N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-yldibenzofuran-3-amine.
What is the SMILES notation for N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-yldibenzofuran-3-amine?
The canonical SMILES for N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-yldibenzofuran-3-amine is c1ccc2c(c1)Sc1ccc(N(c3ccc4c(c3)oc3ccccc34)c3cccc4ccccc34)cc1C21c2ccccc2-c2cccc3cccc1c23.
What is the InChIKey of N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-yldibenzofuran-3-amine?
The InChIKey is KWVAKWOCLVOVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31NOS/c1-2-16-36-32(12-1)13-11-23-45(36)52(35-26-28-39-38-18-4-7-24-46(38)53-47(39)31-35)34-27-29-49-44(30-34)51(42-21-6-8-25-48(42)54-49)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-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-yldibenzofuran-3-amine?
N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-yldibenzofuran-3-amine has a molecular weight of 705.88 g/mol, XLogP of 14.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-yldibenzofuran-3-amine is sourced from PubChem (CID 164793860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).