N-dibenzofuran-4-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[tetracyclo[5.3.1.03,9.05,9]undecane-4,9'-xanthene]-2'-amine

C49H47NO2 — CID 176595861

IUPACN-dibenzofuran-4-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[tetracyclo[5.3.1.03,9.05,9]undecane-4,9'-xanthene]-2'-amine
SMILESCC1(C)CCC(C)(C)c2cc(N(c3ccc4c(c3)C3(c5ccccc5O4)C4CC5CC6CC3C4(C5)C6)c3cccc4c3oc3ccccc34)ccc21
InChIInChI=1S/C49H47NO2/c1-46(2)20-21-47(3,4)37-25-31(16-18-35(37)46)50(39-13-9-11-34-33-10-5-7-14-40(33)52-45(34)39)32-17-19-42-38(26-32)49(36-12-6-8-15-41(36)51-42)43-23-29-22-30-24-44(49)48(43,27-29)28-30/h5-19,25-26,29-30,43-44H,20-24,27-28H2,1-4H3
InChIKeyIHOBJWWZERTQSK-UHFFFAOYSA-N
MW681.92 g/mol
LogP13.25
Rot. Bonds3

About N-dibenzofuran-4-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[tetracyclo[5.3.1.03,9.05,9]undecane-4,9'-xanthene]-2'-amine

N-dibenzofuran-4-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[tetracyclo[5.3.1.03,9.05,9]undecane-4,9'-xanthene]-2'-amine (PubChem CID 176595861) has the molecular formula C49H47NO2 and a molecular weight of 681.92 g/mol. Its IUPAC name is N-dibenzofuran-4-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[tetracyclo[5.3.1.03,9.05,9]undecane-4,9'-xanthene]-2'-amine.

Molecular Properties

Compound NameN-dibenzofuran-4-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[tetracyclo[5.3.1.03,9.05,9]undecane-4,9'-xanthene]-2'-amine
PubChem CID176595861
Molecular FormulaC49H47NO2
Molecular Weight681.92 g/mol
Exact Mass681.36
IUPAC NameN-dibenzofuran-4-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[tetracyclo[5.3.1.03,9.05,9]undecane-4,9'-xanthene]-2'-amine
SMILESCC1(C)CCC(C)(C)c2cc(N(c3ccc4c(c3)C3(c5ccccc5O4)C4CC5CC6CC3C4(C5)C6)c3cccc4c3oc3ccccc34)ccc21
InChIInChI=1S/C49H47NO2/c1-46(2)20-21-47(3,4)37-25-31(16-18-35(37)46)50(39-13-9-11-34-33-10-5-7-14-40(33)52-45(34)39)32-17-19-42-38(26-32)49(36-12-6-8-15-41(36)51-42)43-23-29-22-30-24-44(49)48(43,27-29)28-30/h5-19,25-26,29-30,43-44H,20-24,27-28H2,1-4H3
InChIKeyIHOBJWWZERTQSK-UHFFFAOYSA-N
XLogP13.25
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.92
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-dibenzofuran-4-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-xanthene]-2'-amine
CID 176595146
N-(4-naphthalen-1-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[tetracyclo[5.3.1.03,9.05,9]undecane-4,9'-xanthene]-3'-amine
CID 176594796
5,5,8,8-tetramethyl-N-phenyl-N-(4-spiro[tetracyclo[5.3.1.03,9.05,9]undecane-4,9'-xanthene]-3'-ylphenyl)-6,7-dihydronaphthalen-2-amine
CID 176595984
3-N-(3-tert-butylphenyl)-3-N-dibenzofuran-4-yl-5-methyl-1-N,1-N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine
CID 167390714
N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-xanthene]-3'-amine
CID 176594862
3-N-(5-tert-butyl-1-benzothiophen-3-yl)-2-chloro-1-N-dibenzofuran-4-yl-5-methyl-1-N-(5,5,7,7,12,12,14,14-octamethylpentacen-2-yl)-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine
CID 168806227
N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-xanthene]-3'-amine
CID 176595278
N-(4-naphthalen-1-ylphenyl)-N-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]spiro[adamantane-2,9'-xanthene]-2'-amine
CID 176595859
6-N-[4-(1-adamantyl)phenyl]-2-N,2-N,6-N-triphenyldibenzofuran-2,6-diamine
CID 164768089
N-(9,9-dimethylfluoren-2-yl)-N-tetraphenylen-2-yldibenzofuran-4-amine
CID 139298060
N-(9,9-dimethylfluoren-2-yl)-N-[9,9-diphenyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)fluoren-2-yl]dibenzofuran-4-amine
CID 170448052
N-(4-naphthalen-1-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-xanthene]-3'-amine
CID 176596067

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-4-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[tetracyclo[5.3.1.03,9.05,9]undecane-4,9'-xanthene]-2'-amine?
The IUPAC name of N-dibenzofuran-4-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[tetracyclo[5.3.1.03,9.05,9]undecane-4,9'-xanthene]-2'-amine (CID 176595861) is N-dibenzofuran-4-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[tetracyclo[5.3.1.03,9.05,9]undecane-4,9'-xanthene]-2'-amine.
What is the SMILES notation for N-dibenzofuran-4-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[tetracyclo[5.3.1.03,9.05,9]undecane-4,9'-xanthene]-2'-amine?
The canonical SMILES for N-dibenzofuran-4-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[tetracyclo[5.3.1.03,9.05,9]undecane-4,9'-xanthene]-2'-amine is CC1(C)CCC(C)(C)c2cc(N(c3ccc4c(c3)C3(c5ccccc5O4)C4CC5CC6CC3C4(C5)C6)c3cccc4c3oc3ccccc34)ccc21.
What is the InChIKey of N-dibenzofuran-4-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[tetracyclo[5.3.1.03,9.05,9]undecane-4,9'-xanthene]-2'-amine?
The InChIKey is IHOBJWWZERTQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47NO2/c1-46(2)20-21-47(3,4)37-25-31(16-18-35(37)46)50(39-13-9-11-34-33-10-5-7-14-40(33)52-45(34)39)32-17-19-42-38(26-32)49(36-12-6-8-15-41(36)51-42)43-23-29-22-30-24-44(49)48(43,27-29)28-30/h5-19,25-26,29-30,43-44H,20-24,27-28H2,1-4H3.
What are the key properties of N-dibenzofuran-4-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[tetracyclo[5.3.1.03,9.05,9]undecane-4,9'-xanthene]-2'-amine?
N-dibenzofuran-4-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[tetracyclo[5.3.1.03,9.05,9]undecane-4,9'-xanthene]-2'-amine has a molecular weight of 681.92 g/mol, XLogP of 13.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzofuran-4-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[tetracyclo[5.3.1.03,9.05,9]undecane-4,9'-xanthene]-2'-amine is sourced from PubChem (CID 176595861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).