N,8'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine

C48H49NS — CID 176595354

IUPACN,8'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
SMILESCC1(C)CCC(C)(C)c2c(N(c3ccccc3)c3ccc4c(c3)Sc3cccc(-c5ccccc5)c3C43C4CC5CC(C4)CC3C5)cccc21
InChIInChI=1S/C48H49NS/c1-46(2)23-24-47(3,4)45-40(46)18-12-19-41(45)49(36-15-9-6-10-16-36)37-21-22-39-43(30-37)50-42-20-11-17-38(33-13-7-5-8-14-33)44(42)48(39)34-26-31-25-32(28-34)29-35(48)27-31/h5-22,30-32,34-35H,23-29H2,1-4H3
InChIKeyVVNKBJNVSZOHEY-UHFFFAOYSA-N
MW671.99 g/mol
LogP13.38
Rot. Bonds4

About N,8'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine

N,8'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine (PubChem CID 176595354) has the molecular formula C48H49NS and a molecular weight of 671.99 g/mol. Its IUPAC name is N,8'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine.

Molecular Properties

Compound NameN,8'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
PubChem CID176595354
Molecular FormulaC48H49NS
Molecular Weight671.99 g/mol
Exact Mass671.36
IUPAC NameN,8'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
SMILESCC1(C)CCC(C)(C)c2c(N(c3ccccc3)c3ccc4c(c3)Sc3cccc(-c5ccccc5)c3C43C4CC5CC(C4)CC3C5)cccc21
InChIInChI=1S/C48H49NS/c1-46(2)23-24-47(3,4)45-40(46)18-12-19-41(45)49(36-15-9-6-10-16-36)37-21-22-39-43(30-37)50-42-20-11-17-38(33-13-7-5-8-14-33)44(42)48(39)34-26-31-25-32(28-34)29-35(48)27-31/h5-22,30-32,34-35H,23-29H2,1-4H3
InChIKeyVVNKBJNVSZOHEY-UHFFFAOYSA-N
XLogP13.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.99
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7'-phenyl-N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
CID 176595404
6'-phenyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
CID 176595192
N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine
CID 176595853
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
N,8'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-4'-amine
CID 176594990
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
N-dibenzothiophen-2-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
CID 176595965
5,5,8,8-tetramethyl-N-phenyl-N-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)-6,7-dihydronaphthalen-1-amine
CID 176596011
N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-1'-amine
CID 176595774
5,5,8,8-tetramethyl-N-(2-phenylphenyl)-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine
CID 176594808
7'-phenyl-N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 176595541
N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine
CID 176596086

Frequently Asked Questions

What is the IUPAC name of N,8'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine?
The IUPAC name of N,8'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine (CID 176595354) is N,8'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine.
What is the SMILES notation for N,8'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine?
The canonical SMILES for N,8'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine is CC1(C)CCC(C)(C)c2c(N(c3ccccc3)c3ccc4c(c3)Sc3cccc(-c5ccccc5)c3C43C4CC5CC(C4)CC3C5)cccc21.
What is the InChIKey of N,8'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine?
The InChIKey is VVNKBJNVSZOHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49NS/c1-46(2)23-24-47(3,4)45-40(46)18-12-19-41(45)49(36-15-9-6-10-16-36)37-21-22-39-43(30-37)50-42-20-11-17-38(33-13-7-5-8-14-33)44(42)48(39)34-26-31-25-32(28-34)29-35(48)27-31/h5-22,30-32,34-35H,23-29H2,1-4H3.
What are the key properties of N,8'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine?
N,8'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine has a molecular weight of 671.99 g/mol, XLogP of 13.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,8'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine is sourced from PubChem (CID 176595354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).