6-N-(4-fluorophenyl)-1-N,1-N-bis(2-methylphenyl)-6-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine

C58H47FN2 — CID 166050309

IUPAC6-N-(4-fluorophenyl)-1-N,1-N-bis(2-methylphenyl)-6-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine
SMILESCc1ccccc1N(c1ccccc1C)c1ccc2ccc3c(N(c4ccc(F)cc4)c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)ccc4ccc1c2c43
InChIInChI=1S/C58H47FN2/c1-35-9-3-7-13-52(35)61(53-14-8-4-10-36(53)2)55-28-18-40-15-24-48-54(27-17-39-16-25-49(55)57(40)56(39)48)60(44-21-19-43(59)20-22-44)45-23-26-47-46-11-5-6-12-50(46)58(51(47)34-45)41-30-37-29-38(32-41)33-42(58)31-37/h3-28,34,37-38,41-42H,29-33H2,1-2H3
InChIKeyHIQSVBFRZXFBBJ-UHFFFAOYSA-N
MW791.03 g/mol
LogP16.00
Rot. Bonds6

About 6-N-(4-fluorophenyl)-1-N,1-N-bis(2-methylphenyl)-6-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine

6-N-(4-fluorophenyl)-1-N,1-N-bis(2-methylphenyl)-6-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine (PubChem CID 166050309) has the molecular formula C58H47FN2 and a molecular weight of 791.03 g/mol. Its IUPAC name is 6-N-(4-fluorophenyl)-1-N,1-N-bis(2-methylphenyl)-6-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine.

Molecular Properties

Compound Name6-N-(4-fluorophenyl)-1-N,1-N-bis(2-methylphenyl)-6-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine
PubChem CID166050309
Molecular FormulaC58H47FN2
Molecular Weight791.03 g/mol
Exact Mass790.37
IUPAC Name6-N-(4-fluorophenyl)-1-N,1-N-bis(2-methylphenyl)-6-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine
SMILESCc1ccccc1N(c1ccccc1C)c1ccc2ccc3c(N(c4ccc(F)cc4)c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)ccc4ccc1c2c43
InChIInChI=1S/C58H47FN2/c1-35-9-3-7-13-52(35)61(53-14-8-4-10-36(53)2)55-28-18-40-15-24-48-54(27-17-39-16-25-49(55)57(40)56(39)48)60(44-21-19-43(59)20-22-44)45-23-26-47-46-11-5-6-12-50(46)58(51(47)34-45)41-30-37-29-38(32-41)33-42(58)31-37/h3-28,34,37-38,41-42H,29-33H2,1-2H3
InChIKeyHIQSVBFRZXFBBJ-UHFFFAOYSA-N
XLogP16.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.03
LogP ≤ 516.00
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-(4-fluorophenyl)-6-N-(4-methylphenyl)-6-N-phenyl-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine
CID 166050358
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
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
6-N-(4-deuteriophenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine
CID 166050294
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
N-naphthalen-1-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393699
N-naphthalen-2-yl-N-spiro[adamantane-2,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-4'-amine
CID 168722460
1-N-dibenzothiophen-3-yl-1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine
CID 166050424
12-N',21-N'-bis[4-(4-fluorophenyl)phenyl]-10',10',18',18'-tetramethyl-12-N',21-N'-bis(2-methylphenyl)spiro[adamantane-2,15'-heptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),2,4,6,8,11,13,17(25),19(24),20,22,26-dodecaene]-12',21'-diamine
CID 162698395
N-phenanthren-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 155399590
N-phenanthren-2-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393603
N-naphthalen-1-yl-N-(4-phenylnaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155399556

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-fluorophenyl)-1-N,1-N-bis(2-methylphenyl)-6-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine?
The IUPAC name of 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) is 6-N-(4-fluorophenyl)-1-N,1-N-bis(2-methylphenyl)-6-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine.
What is the SMILES notation for 6-N-(4-fluorophenyl)-1-N,1-N-bis(2-methylphenyl)-6-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine?
The canonical SMILES for 6-N-(4-fluorophenyl)-1-N,1-N-bis(2-methylphenyl)-6-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine is Cc1ccccc1N(c1ccccc1C)c1ccc2ccc3c(N(c4ccc(F)cc4)c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)ccc4ccc1c2c43.
What is the InChIKey of 6-N-(4-fluorophenyl)-1-N,1-N-bis(2-methylphenyl)-6-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine?
The InChIKey is HIQSVBFRZXFBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H47FN2/c1-35-9-3-7-13-52(35)61(53-14-8-4-10-36(53)2)55-28-18-40-15-24-48-54(27-17-39-16-25-49(55)57(40)56(39)48)60(44-21-19-43(59)20-22-44)45-23-26-47-46-11-5-6-12-50(46)58(51(47)34-45)41-30-37-29-38(32-41)33-42(58)31-37/h3-28,34,37-38,41-42H,29-33H2,1-2H3.
What are the key properties of 6-N-(4-fluorophenyl)-1-N,1-N-bis(2-methylphenyl)-6-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine?
6-N-(4-fluorophenyl)-1-N,1-N-bis(2-methylphenyl)-6-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine has a molecular weight of 791.03 g/mol, XLogP of 16.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-fluorophenyl)-1-N,1-N-bis(2-methylphenyl)-6-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine is sourced from PubChem (CID 166050309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).