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

C53H43NS — CID 156567686

IUPACN-(3-methyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-4-amine
SMILESCc1cc(N(c2ccc(-c3ccccc3)cc2)c2cccc3c2sc2ccccc23)ccc1-c1ccc2c(c1)-c1ccccc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C53H43NS/c1-33-26-42(54(41-21-18-37(19-22-41)36-10-3-2-4-11-36)50-16-9-14-46-45-13-6-8-17-51(45)55-52(46)50)23-24-43(33)38-20-25-49-47(32-38)44-12-5-7-15-48(44)53(49)39-28-34-27-35(30-39)31-40(53)29-34/h2-26,32,34-35,39-40H,27-31H2,1H3
InChIKeyDIMZQFCKTYJTDR-UHFFFAOYSA-N
MW726.00 g/mol
LogP14.89
Rot. Bonds5

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

N-(3-methyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-4-amine (PubChem CID 156567686) has the molecular formula C53H43NS and a molecular weight of 726.00 g/mol. Its IUPAC name is N-(3-methyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-(3-methyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-4-amine
PubChem CID156567686
Molecular FormulaC53H43NS
Molecular Weight726.00 g/mol
Exact Mass725.31
IUPAC NameN-(3-methyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-4-amine
SMILESCc1cc(N(c2ccc(-c3ccccc3)cc2)c2cccc3c2sc2ccccc23)ccc1-c1ccc2c(c1)-c1ccccc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C53H43NS/c1-33-26-42(54(41-21-18-37(19-22-41)36-10-3-2-4-11-36)50-16-9-14-46-45-13-6-8-17-51(45)55-52(46)50)23-24-43(33)38-20-25-49-47(32-38)44-12-5-7-15-48(44)53(49)39-28-34-27-35(30-39)31-40(53)29-34/h2-26,32,34-35,39-40H,27-31H2,1H3
InChIKeyDIMZQFCKTYJTDR-UHFFFAOYSA-N
XLogP14.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.00
LogP ≤ 514.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-4-amine
CID 156573616
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
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-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-[4-(9,9-dimethylfluoren-3-yl)phenyl]-N-phenyldibenzothiophen-4-amine
CID 129085176
N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 158962304
N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170113387
9,9-dimethyl-N-(3-methyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-N-(4-phenylphenyl)fluoren-4-amine;9,9-dimethyl-N-(4-phenylphenyl)-N-(3-phenyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)fluoren-4-amine;N-(3-methyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 159494511
N,N-di(spiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-1-amine
CID 168722561
N,N-bis(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-3'-ylaniline;N-(4-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)dibenzofuran-3-amine;N-(4-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)dibenzothiophen-3-amine
CID 158482387
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

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-4-amine?
The IUPAC name of N-(3-methyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-4-amine (CID 156567686) is N-(3-methyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-4-amine.
What is the SMILES notation for N-(3-methyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-4-amine?
The canonical SMILES for N-(3-methyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-4-amine is Cc1cc(N(c2ccc(-c3ccccc3)cc2)c2cccc3c2sc2ccccc23)ccc1-c1ccc2c(c1)-c1ccccc1C21C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(3-methyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-4-amine?
The InChIKey is DIMZQFCKTYJTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H43NS/c1-33-26-42(54(41-21-18-37(19-22-41)36-10-3-2-4-11-36)50-16-9-14-46-45-13-6-8-17-51(45)55-52(46)50)23-24-43(33)38-20-25-49-47(32-38)44-12-5-7-15-48(44)53(49)39-28-34-27-35(30-39)31-40(53)29-34/h2-26,32,34-35,39-40H,27-31H2,1H3.
What are the key properties of N-(3-methyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-4-amine?
N-(3-methyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-4-amine has a molecular weight of 726.00 g/mol, XLogP of 14.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-4-amine is sourced from PubChem (CID 156567686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).