N,N-di(spiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-1-amine

C56H49NS — CID 168722561

IUPACN,N-di(spiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-1-amine
SMILESc1ccc2c(c1)-c1cc(N(c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)c3cccc4sc5ccccc5c34)ccc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C56H49NS/c1-4-11-47-42(8-1)45-30-40(16-18-49(45)55(47)36-22-32-20-33(24-36)25-37(55)23-32)57(51-13-7-15-53-54(51)44-10-3-6-14-52(44)58-53)41-17-19-50-46(31-41)43-9-2-5-12-48(43)56(50)38-26-34-21-35(28-38)29-39(56)27-34/h1-19,30-39H,20-29H2
InChIKeyMCAILSFEOUNSCU-UHFFFAOYSA-N
MW768.08 g/mol
LogP14.97
Rot. Bonds3

About N,N-di(spiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-1-amine

N,N-di(spiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-1-amine (PubChem CID 168722561) has the molecular formula C56H49NS and a molecular weight of 768.08 g/mol. Its IUPAC name is N,N-di(spiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-1-amine.

Molecular Properties

Compound NameN,N-di(spiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-1-amine
PubChem CID168722561
Molecular FormulaC56H49NS
Molecular Weight768.08 g/mol
Exact Mass767.36
IUPAC NameN,N-di(spiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-1-amine
SMILESc1ccc2c(c1)-c1cc(N(c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)c3cccc4sc5ccccc5c34)ccc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C56H49NS/c1-4-11-47-42(8-1)45-30-40(16-18-49(45)55(47)36-22-32-20-33(24-36)25-37(55)23-32)57(51-13-7-15-53-54(51)44-10-3-6-14-52(44)58-53)41-17-19-50-46(31-41)43-9-2-5-12-48(43)56(50)38-26-34-21-35(28-38)29-39(56)27-34/h1-19,30-39H,20-29H2
InChIKeyMCAILSFEOUNSCU-UHFFFAOYSA-N
XLogP14.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.08
LogP ≤ 514.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 158962304
N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-4-amine
CID 156573616
N-spiro[adamantane-2,9'-fluorene]-2'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzothiophen-1-amine
CID 176594932
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-spiro[adamantane-2,9'-fluorene]-1'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-2-amine
CID 176595520
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-spiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-2-yl-N-spiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-yldibenzofuran-1-amine
CID 168722735
N-(3-methyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 156567686
N,N-diphenylspiro[adamantane-2,9'-fluorene]-3'-amine;N-naphthalen-1-yl-N-phenylspiro[adamantane-2,9'-fluorene]-3'-amine;N-naphthalen-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-3'-amine;N-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-3-amine;N-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-3-amine
CID 163764873
N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170113387
N-(9,9-dimethylfluoren-2-yl)-N-(5'-phenylspiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-3-amine
CID 170085177

Frequently Asked Questions

What is the IUPAC name of N,N-di(spiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-1-amine?
The IUPAC name of N,N-di(spiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-1-amine (CID 168722561) is N,N-di(spiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-1-amine.
What is the SMILES notation for N,N-di(spiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-1-amine?
The canonical SMILES for N,N-di(spiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-1-amine is c1ccc2c(c1)-c1cc(N(c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)c3cccc4sc5ccccc5c34)ccc1C21C2CC3CC(C2)CC1C3.
What is the InChIKey of N,N-di(spiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-1-amine?
The InChIKey is MCAILSFEOUNSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H49NS/c1-4-11-47-42(8-1)45-30-40(16-18-49(45)55(47)36-22-32-20-33(24-36)25-37(55)23-32)57(51-13-7-15-53-54(51)44-10-3-6-14-52(44)58-53)41-17-19-50-46(31-41)43-9-2-5-12-48(43)56(50)38-26-34-21-35(28-38)29-39(56)27-34/h1-19,30-39H,20-29H2.
What are the key properties of N,N-di(spiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-1-amine?
N,N-di(spiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-1-amine has a molecular weight of 768.08 g/mol, XLogP of 14.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-di(spiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-1-amine is sourced from PubChem (CID 168722561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).