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

C48H47NS2 — CID 176595965

IUPACN-dibenzothiophen-2-yl-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(c3ccc4c(c3)Sc3ccccc3C43C4CC5CC(C4)CC3C5)c3ccc4sc5ccccc5c4c3)cccc21
InChIInChI=1S/C48H47NS2/c1-46(2)20-21-47(3,4)45-39(46)12-9-13-40(45)49(33-17-19-42-36(27-33)35-10-5-7-14-41(35)50-42)34-16-18-38-44(28-34)51-43-15-8-6-11-37(43)48(38)31-23-29-22-30(25-31)26-32(48)24-29/h5-19,27-32H,20-26H2,1-4H3
InChIKeyALLKCVOUJGVULT-UHFFFAOYSA-N
MW702.05 g/mol
LogP14.08
Rot. Bonds3

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

N-dibenzothiophen-2-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine (PubChem CID 176595965) has the molecular formula C48H47NS2 and a molecular weight of 702.05 g/mol. Its IUPAC name is N-dibenzothiophen-2-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine.

Molecular Properties

Compound NameN-dibenzothiophen-2-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
PubChem CID176595965
Molecular FormulaC48H47NS2
Molecular Weight702.05 g/mol
Exact Mass701.31
IUPAC NameN-dibenzothiophen-2-yl-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(c3ccc4c(c3)Sc3ccccc3C43C4CC5CC(C4)CC3C5)c3ccc4sc5ccccc5c4c3)cccc21
InChIInChI=1S/C48H47NS2/c1-46(2)20-21-47(3,4)45-39(46)12-9-13-40(45)49(33-17-19-42-36(27-33)35-10-5-7-14-41(35)50-42)34-16-18-38-44(28-34)51-43-15-8-6-11-37(43)48(38)31-23-29-22-30(25-31)26-32(48)24-29/h5-19,27-32H,20-26H2,1-4H3
InChIKeyALLKCVOUJGVULT-UHFFFAOYSA-N
XLogP14.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.05
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-spiro[adamantane-2,9'-fluorene]-1'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-2-amine
CID 176595520
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-spiro[adamantane-2,9'-fluorene]-2'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzothiophen-1-amine
CID 176594932
N,8'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine
CID 176595354
N-naphthalen-1-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine
CID 176595663
N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-1'-amine
CID 176595853
N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzofuran-1-amine
CID 176595013
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-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-4'-amine
CID 176596086
N-(4-spiro[adamantane-2,9'-xanthene]-4'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-2-amine
CID 176595326
N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-xanthene]-3'-amine
CID 176595278

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-2-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine?
The IUPAC name of N-dibenzothiophen-2-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine (CID 176595965) is N-dibenzothiophen-2-yl-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-dibenzothiophen-2-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine?
The canonical SMILES for N-dibenzothiophen-2-yl-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(c3ccc4c(c3)Sc3ccccc3C43C4CC5CC(C4)CC3C5)c3ccc4sc5ccccc5c4c3)cccc21.
What is the InChIKey of N-dibenzothiophen-2-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine?
The InChIKey is ALLKCVOUJGVULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47NS2/c1-46(2)20-21-47(3,4)45-39(46)12-9-13-40(45)49(33-17-19-42-36(27-33)35-10-5-7-14-41(35)50-42)34-16-18-38-44(28-34)51-43-15-8-6-11-37(43)48(38)31-23-29-22-30(25-31)26-32(48)24-29/h5-19,27-32H,20-26H2,1-4H3.
What are the key properties of N-dibenzothiophen-2-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine?
N-dibenzothiophen-2-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine has a molecular weight of 702.05 g/mol, XLogP of 14.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-2-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-thioxanthene]-3'-amine is sourced from PubChem (CID 176595965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).