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

C57H45FN2 — CID 166050358

IUPAC1-N-(4-fluorophenyl)-6-N-(4-methylphenyl)-6-N-phenyl-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine
SMILESCc1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccc(F)cc5)c5ccc6c(c5)C5(c7ccccc7-6)C6CC7CC(C6)CC5C7)ccc5ccc2c3c54)cc1
InChIInChI=1S/C57H45FN2/c1-35-11-19-44(20-12-35)59(43-7-3-2-4-8-43)53-27-15-38-14-25-50-54(28-16-39-13-24-49(53)55(38)56(39)50)60(45-21-17-42(58)18-22-45)46-23-26-48-47-9-5-6-10-51(47)57(52(48)34-46)40-30-36-29-37(32-40)33-41(57)31-36/h2-28,34,36-37,40-41H,29-33H2,1H3
InChIKeyDQOCBVGATOBJSU-UHFFFAOYSA-N
MW777.00 g/mol
LogP15.69
Rot. Bonds6

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

1-N-(4-fluorophenyl)-6-N-(4-methylphenyl)-6-N-phenyl-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine (PubChem CID 166050358) has the molecular formula C57H45FN2 and a molecular weight of 777.00 g/mol. Its IUPAC name is 1-N-(4-fluorophenyl)-6-N-(4-methylphenyl)-6-N-phenyl-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N-(4-fluorophenyl)-6-N-(4-methylphenyl)-6-N-phenyl-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine
PubChem CID166050358
Molecular FormulaC57H45FN2
Molecular Weight777.00 g/mol
Exact Mass776.36
IUPAC Name1-N-(4-fluorophenyl)-6-N-(4-methylphenyl)-6-N-phenyl-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine
SMILESCc1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccc(F)cc5)c5ccc6c(c5)C5(c7ccccc7-6)C6CC7CC(C6)CC5C7)ccc5ccc2c3c54)cc1
InChIInChI=1S/C57H45FN2/c1-35-11-19-44(20-12-35)59(43-7-3-2-4-8-43)53-27-15-38-14-25-50-54(28-16-39-13-24-49(53)55(38)56(39)50)60(45-21-17-42(58)18-22-45)46-23-26-48-47-9-5-6-10-51(47)57(52(48)34-46)40-30-36-29-37(32-40)33-41(57)31-36/h2-28,34,36-37,40-41H,29-33H2,1H3
InChIKeyDQOCBVGATOBJSU-UHFFFAOYSA-N
XLogP15.69
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.00
LogP ≤ 515.69
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

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
6-N-(4-deuteriophenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine
CID 166050294
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
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-(2-methylphenyl)-6-N,6-N-diphenyl-3-(3-phenylphenyl)-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine
CID 166050315
N-naphthalen-1-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393699
N-phenyl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393636
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-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-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393837
N-(2,4-diphenylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393830

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-fluorophenyl)-6-N-(4-methylphenyl)-6-N-phenyl-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine?
The IUPAC name of 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) is 1-N-(4-fluorophenyl)-6-N-(4-methylphenyl)-6-N-phenyl-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine.
What is the SMILES notation for 1-N-(4-fluorophenyl)-6-N-(4-methylphenyl)-6-N-phenyl-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine?
The canonical SMILES for 1-N-(4-fluorophenyl)-6-N-(4-methylphenyl)-6-N-phenyl-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine is Cc1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccc(F)cc5)c5ccc6c(c5)C5(c7ccccc7-6)C6CC7CC(C6)CC5C7)ccc5ccc2c3c54)cc1.
What is the InChIKey of 1-N-(4-fluorophenyl)-6-N-(4-methylphenyl)-6-N-phenyl-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine?
The InChIKey is DQOCBVGATOBJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H45FN2/c1-35-11-19-44(20-12-35)59(43-7-3-2-4-8-43)53-27-15-38-14-25-50-54(28-16-39-13-24-49(53)55(38)56(39)50)60(45-21-17-42(58)18-22-45)46-23-26-48-47-9-5-6-10-51(47)57(52(48)34-46)40-30-36-29-37(32-40)33-41(57)31-36/h2-28,34,36-37,40-41H,29-33H2,1H3.
What are the key properties of 1-N-(4-fluorophenyl)-6-N-(4-methylphenyl)-6-N-phenyl-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine?
1-N-(4-fluorophenyl)-6-N-(4-methylphenyl)-6-N-phenyl-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine has a molecular weight of 777.00 g/mol, XLogP of 15.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-fluorophenyl)-6-N-(4-methylphenyl)-6-N-phenyl-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine is sourced from PubChem (CID 166050358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).