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

C55H33NS2 — CID 164794849

IUPACN-naphthalen-1-yl-N-naphtho[1,2-b][1]benzothiol-9-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3-amine
SMILESc1ccc2c(c1)Sc1ccccc1C21c2ccccc2-c2ccc(N(c3ccc4c(c3)sc3c5ccccc5ccc43)c3cccc4ccccc34)c3cccc1c23
InChIInChI=1S/C55H33NS2/c1-3-16-37-34(13-1)15-11-24-48(37)56(36-28-30-40-42-29-27-35-14-2-4-17-38(35)54(42)58-52(40)33-36)49-32-31-41-39-18-5-6-20-44(39)55(47-23-12-19-43(49)53(41)47)45-21-7-9-25-50(45)57-51-26-10-8-22-46(51)55/h1-33H
InChIKeyPPTOEUOIVMLOPB-UHFFFAOYSA-N
MW772.01 g/mol
LogP15.81
Rot. Bonds3

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

N-naphthalen-1-yl-N-naphtho[1,2-b][1]benzothiol-9-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3-amine (PubChem CID 164794849) has the molecular formula C55H33NS2 and a molecular weight of 772.01 g/mol. Its IUPAC name is N-naphthalen-1-yl-N-naphtho[1,2-b][1]benzothiol-9-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3-amine.

Molecular Properties

Compound NameN-naphthalen-1-yl-N-naphtho[1,2-b][1]benzothiol-9-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3-amine
PubChem CID164794849
Molecular FormulaC55H33NS2
Molecular Weight772.01 g/mol
Exact Mass771.21
IUPAC NameN-naphthalen-1-yl-N-naphtho[1,2-b][1]benzothiol-9-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3-amine
SMILESc1ccc2c(c1)Sc1ccccc1C21c2ccccc2-c2ccc(N(c3ccc4c(c3)sc3c5ccccc5ccc43)c3cccc4ccccc34)c3cccc1c23
InChIInChI=1S/C55H33NS2/c1-3-16-37-34(13-1)15-11-24-48(37)56(36-28-30-40-42-29-27-35-14-2-4-17-38(35)54(42)58-52(40)33-36)49-32-31-41-39-18-5-6-20-44(39)55(47-23-12-19-43(49)53(41)47)45-21-7-9-25-50(45)57-51-26-10-8-22-46(51)55/h1-33H
InChIKeyPPTOEUOIVMLOPB-UHFFFAOYSA-N
XLogP15.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.01
LogP ≤ 515.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-naphtho[1,2-b][1]benzothiol-9-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-3-amine
CID 164794719
N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine
CID 164794936
N-naphthalen-1-yl-N-(3-phenyl-7,7'-spirobi[benzo[a]phenalene]-3'-yl)dibenzothiophen-3-amine
CID 164950058
N-naphthalen-2-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3-ylnaphtho[1,2-b][1]benzofuran-9-amine
CID 164794305
N-naphthalen-1-yl-N-naphtho[1,2-b][1]benzothiol-9-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine;N-naphthalen-1-yl-N-naphtho[2,3-b][1]benzothiol-3-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine;N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-ylnaphtho[1,2-b][1]benzofuran-9-amine;N-phenyl-N-(3-phenylnaphthalen-2-yl)spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine
CID 165058783
N-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine
CID 164794491
N-dibenzothiophen-4-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138476738
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[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-3-amine
CID 138476176
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
3-N-dibenzothiophen-3-yl-3-N-naphthalen-1-yl-6-N-phenyl-6-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophene-3,6-diamine
CID 167230322
9-dibenzofuran-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3-ylcarbazol-3-amine
CID 164794741

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-N-naphtho[1,2-b][1]benzothiol-9-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3-amine?
The IUPAC name of N-naphthalen-1-yl-N-naphtho[1,2-b][1]benzothiol-9-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3-amine (CID 164794849) is N-naphthalen-1-yl-N-naphtho[1,2-b][1]benzothiol-9-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3-amine.
What is the SMILES notation for N-naphthalen-1-yl-N-naphtho[1,2-b][1]benzothiol-9-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3-amine?
The canonical SMILES for N-naphthalen-1-yl-N-naphtho[1,2-b][1]benzothiol-9-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3-amine is c1ccc2c(c1)Sc1ccccc1C21c2ccccc2-c2ccc(N(c3ccc4c(c3)sc3c5ccccc5ccc43)c3cccc4ccccc34)c3cccc1c23.
What is the InChIKey of N-naphthalen-1-yl-N-naphtho[1,2-b][1]benzothiol-9-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3-amine?
The InChIKey is PPTOEUOIVMLOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33NS2/c1-3-16-37-34(13-1)15-11-24-48(37)56(36-28-30-40-42-29-27-35-14-2-4-17-38(35)54(42)58-52(40)33-36)49-32-31-41-39-18-5-6-20-44(39)55(47-23-12-19-43(49)53(41)47)45-21-7-9-25-50(45)57-51-26-10-8-22-46(51)55/h1-33H.
What are the key properties of N-naphthalen-1-yl-N-naphtho[1,2-b][1]benzothiol-9-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3-amine?
N-naphthalen-1-yl-N-naphtho[1,2-b][1]benzothiol-9-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3-amine has a molecular weight of 772.01 g/mol, XLogP of 15.81, 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-naphtho[1,2-b][1]benzothiol-9-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3-amine is sourced from PubChem (CID 164794849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).