N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-4-amine

C46H37NS — CID 156573616

IUPACN-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-4-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C46H37NS/c1-2-9-31(10-3-1)32-17-19-35(20-18-32)47(43-15-8-13-39-38-12-5-7-16-44(38)48-45(39)43)36-21-22-42-40(28-36)37-11-4-6-14-41(37)46(42)33-24-29-23-30(26-33)27-34(46)25-29/h1-22,28-30,33-34H,23-27H2
InChIKeyCIYXEFXASYMDIG-UHFFFAOYSA-N
MW635.88 g/mol
LogP12.91
Rot. Bonds4

About N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-4-amine

N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-4-amine (PubChem CID 156573616) has the molecular formula C46H37NS and a molecular weight of 635.88 g/mol. Its IUPAC name is N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-4-amine.

Molecular Properties

Compound NameN-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-4-amine
PubChem CID156573616
Molecular FormulaC46H37NS
Molecular Weight635.88 g/mol
Exact Mass635.26
IUPAC NameN-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-4-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C46H37NS/c1-2-9-31(10-3-1)32-17-19-35(20-18-32)47(43-15-8-13-39-38-12-5-7-16-44(38)48-45(39)43)36-21-22-42-40(28-36)37-11-4-6-14-41(37)46(42)33-24-29-23-30(26-33)27-34(46)25-29/h1-22,28-30,33-34H,23-27H2
InChIKeyCIYXEFXASYMDIG-UHFFFAOYSA-N
XLogP12.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.88
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-methyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 156567686
5-[3-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]-2-spiro[adamantane-2,9'-fluorene]-3'-ylbenzonitrile
CID 156573613
N-[2-[2-(2-phenylphenyl)phenyl]phenyl]-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)dibenzothiophen-4-amine
CID 170118882
N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 158962304
N,N-di(spiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-1-amine
CID 168722561
N-(4-dibenzothiophen-2-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 161287905
N-(3-methyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-4-amine;N-(4-phenylphenyl)-N-(3-phenyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)dibenzofuran-1-amine;N-(4-phenylphenyl)-N-(3-phenyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)dibenzothiophen-1-amine
CID 163876637
N-(3-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-1-amine;N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-1-amine;N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-1-amine
CID 157240571
1-N-dibenzothiophen-3-yl-1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine
CID 166050424
N-phenyl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567704
N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170113387
N-phenanthren-9-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156573590

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-4-amine?
The IUPAC name of N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-4-amine (CID 156573616) is N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-4-amine.
What is the SMILES notation for N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-4-amine?
The canonical SMILES for N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-4-amine is c1ccc(-c2ccc(N(c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)c3cccc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-4-amine?
The InChIKey is CIYXEFXASYMDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37NS/c1-2-9-31(10-3-1)32-17-19-35(20-18-32)47(43-15-8-13-39-38-12-5-7-16-44(38)48-45(39)43)36-21-22-42-40(28-36)37-11-4-6-14-41(37)46(42)33-24-29-23-30(26-33)27-34(46)25-29/h1-22,28-30,33-34H,23-27H2.
What are the key properties of N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-4-amine?
N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-4-amine has a molecular weight of 635.88 g/mol, XLogP of 12.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-4-amine is sourced from PubChem (CID 156573616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).