N-(4-naphthalen-1-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine

C52H51NS — CID 176595501

IUPACN-(4-naphthalen-1-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine
SMILESCC1(C)CCC(C)(C)c2cc(N(c3ccc(-c4cccc5ccccc45)cc3)c3cccc4c3C3(c5ccccc5S4)C4CC5CC(C4)CC3C5)ccc21
InChIInChI=1S/C52H51NS/c1-50(2)25-26-51(3,4)45-32-40(23-24-43(45)50)53(39-21-19-36(20-22-39)42-14-9-12-35-11-5-6-13-41(35)42)46-16-10-18-48-49(46)52(44-15-7-8-17-47(44)54-48)37-28-33-27-34(30-37)31-38(52)29-33/h5-24,32-34,37-38H,25-31H2,1-4H3
InChIKeyWVTGNRVKAPTTLJ-UHFFFAOYSA-N
MW722.05 g/mol
LogP14.53
Rot. Bonds4

About N-(4-naphthalen-1-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine

N-(4-naphthalen-1-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine (PubChem CID 176595501) has the molecular formula C52H51NS and a molecular weight of 722.05 g/mol. Its IUPAC name is N-(4-naphthalen-1-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine.

Molecular Properties

Compound NameN-(4-naphthalen-1-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine
PubChem CID176595501
Molecular FormulaC52H51NS
Molecular Weight722.05 g/mol
Exact Mass721.37
IUPAC NameN-(4-naphthalen-1-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine
SMILESCC1(C)CCC(C)(C)c2cc(N(c3ccc(-c4cccc5ccccc45)cc3)c3cccc4c3C3(c5ccccc5S4)C4CC5CC(C4)CC3C5)ccc21
InChIInChI=1S/C52H51NS/c1-50(2)25-26-51(3,4)45-32-40(23-24-43(45)50)53(39-21-19-36(20-22-39)42-14-9-12-35-11-5-6-13-41(35)42)46-16-10-18-48-49(46)52(44-15-7-8-17-47(44)54-48)37-28-33-27-34(30-37)31-38(52)29-33/h5-24,32-34,37-38H,25-31H2,1-4H3
InChIKeyWVTGNRVKAPTTLJ-UHFFFAOYSA-N
XLogP14.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.05
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine
CID 176595853
N-naphthalen-1-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine
CID 176595663
9,9-dimethyl-N-(4-spiro[adamantane-2,9'-thioxanthene]-1'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)fluoren-2-amine
CID 176595987
5,5,8,8-tetramethyl-N-(2-phenylphenyl)-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine
CID 176594808
N,8'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
CID 176595354
N-(4-naphthalen-1-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-xanthene]-3'-amine
CID 176596067
N-(4-naphthalen-1-ylphenyl)-N-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]spiro[adamantane-2,9'-xanthene]-2'-amine
CID 176595859
N-[3-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)naphthalen-1-amine
CID 159328306
5,5,8,8-tetramethyl-N-(4-phenylphenyl)-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine
CID 176594687
N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-4'-amine
CID 176595101
N-spiro[adamantane-2,9'-fluorene]-1'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-2-amine
CID 176595520
6'-phenyl-N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine
CID 176595825

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine?
The IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine (CID 176595501) is N-(4-naphthalen-1-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine.
What is the SMILES notation for N-(4-naphthalen-1-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine?
The canonical SMILES for N-(4-naphthalen-1-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine is CC1(C)CCC(C)(C)c2cc(N(c3ccc(-c4cccc5ccccc45)cc3)c3cccc4c3C3(c5ccccc5S4)C4CC5CC(C4)CC3C5)ccc21.
What is the InChIKey of N-(4-naphthalen-1-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine?
The InChIKey is WVTGNRVKAPTTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H51NS/c1-50(2)25-26-51(3,4)45-32-40(23-24-43(45)50)53(39-21-19-36(20-22-39)42-14-9-12-35-11-5-6-13-41(35)42)46-16-10-18-48-49(46)52(44-15-7-8-17-47(44)54-48)37-28-33-27-34(30-37)31-38(52)29-33/h5-24,32-34,37-38H,25-31H2,1-4H3.
What are the key properties of N-(4-naphthalen-1-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine?
N-(4-naphthalen-1-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine has a molecular weight of 722.05 g/mol, XLogP of 14.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphthalen-1-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine is sourced from PubChem (CID 176595501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).