6-N-(4-deuteriophenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine

C56H44N2 — CID 166050294

IUPAC6-N-(4-deuteriophenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine
SMILES[2H]c1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc6c(c5)-c5ccccc5C65C6CC7CC(C6)CC5C7)ccc5ccc2c3c54)cc1
InChIInChI=1S/C56H44N2/c1-4-12-42(13-5-1)57(43-14-6-2-7-15-43)52-28-22-38-21-26-48-53(29-23-39-20-25-47(52)54(38)55(39)48)58(44-16-8-3-9-17-44)45-24-27-51-49(35-45)46-18-10-11-19-50(46)56(51)40-31-36-30-37(33-40)34-41(56)32-36/h1-29,35-37,40-41H,30-34H2/i1D
InChIKeySSIKOSBFZJJPNC-MICDWDOJSA-N
MW745.99 g/mol
LogP15.25
Rot. Bonds6

About 6-N-(4-deuteriophenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine

6-N-(4-deuteriophenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine (PubChem CID 166050294) has the molecular formula C56H44N2 and a molecular weight of 745.99 g/mol. Its IUPAC name is 6-N-(4-deuteriophenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine.

Molecular Properties

Compound Name6-N-(4-deuteriophenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine
PubChem CID166050294
Molecular FormulaC56H44N2
Molecular Weight745.99 g/mol
Exact Mass745.36
IUPAC Name6-N-(4-deuteriophenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine
SMILES[2H]c1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc6c(c5)-c5ccccc5C65C6CC7CC(C6)CC5C7)ccc5ccc2c3c54)cc1
InChIInChI=1S/C56H44N2/c1-4-12-42(13-5-1)57(43-14-6-2-7-15-43)52-28-22-38-21-26-48-53(29-23-39-20-25-47(52)54(38)55(39)48)58(44-16-8-3-9-17-44)45-24-27-51-49(35-45)46-18-10-11-19-50(46)56(51)40-31-36-30-37(33-40)34-41(56)32-36/h1-29,35-37,40-41H,30-34H2/i1D
InChIKeySSIKOSBFZJJPNC-MICDWDOJSA-N
XLogP15.25
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.99
LogP ≤ 515.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-yl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine
CID 166050368
1-N-dibenzothiophen-3-yl-1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine
CID 166050424
1-N-(4-fluorophenyl)-6-N-(4-methylphenyl)-6-N-phenyl-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine
CID 166050358
6-N-(9,9-dimethylfluoren-2-yl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine
CID 156533302
N-phenyl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567704
N-phenanthren-2-yl-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567832
N-phenanthren-9-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156573590
N-naphthalen-1-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393699
6-N-(4-fluorophenyl)-1-N,1-N-bis(2-methylphenyl)-6-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine
CID 166050309
1-N,6-N-diphenyl-1-N-(4-phenylnaphthalen-1-yl)-6-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine
CID 166050352
N-phenanthren-9-yl-N-(4-phenylphenyl)-7'-[7-(4-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylanilino)phenanthren-2-yl]spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156568027
1-N-(2-methylphenyl)-6-N,6-N-diphenyl-3-(3-phenylphenyl)-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine
CID 166050315

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-deuteriophenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine?
The IUPAC name of 6-N-(4-deuteriophenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine (CID 166050294) is 6-N-(4-deuteriophenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine.
What is the SMILES notation for 6-N-(4-deuteriophenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine?
The canonical SMILES for 6-N-(4-deuteriophenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine is [2H]c1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc6c(c5)-c5ccccc5C65C6CC7CC(C6)CC5C7)ccc5ccc2c3c54)cc1.
What is the InChIKey of 6-N-(4-deuteriophenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine?
The InChIKey is SSIKOSBFZJJPNC-MICDWDOJSA-N. The full InChI is InChI=1S/C56H44N2/c1-4-12-42(13-5-1)57(43-14-6-2-7-15-43)52-28-22-38-21-26-48-53(29-23-39-20-25-47(52)54(38)55(39)48)58(44-16-8-3-9-17-44)45-24-27-51-49(35-45)46-18-10-11-19-50(46)56(51)40-31-36-30-37(33-40)34-41(56)32-36/h1-29,35-37,40-41H,30-34H2/i1D.
What are the key properties of 6-N-(4-deuteriophenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine?
6-N-(4-deuteriophenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine has a molecular weight of 745.99 g/mol, XLogP of 15.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-deuteriophenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine is sourced from PubChem (CID 166050294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).