N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)triphenylen-2-amine

C55H35N — CID 134400805

IUPACN-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)triphenylen-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c3ccc4c5ccccc5c5ccccc5c4c3)cc2)cc#1
InChIInChI=1S/C55H35N/c1-4-16-38(17-5-1)39-28-30-42(31-29-39)56(43-32-34-49-47-24-11-10-22-45(47)46-23-12-13-25-48(46)52(49)36-43)44-33-35-51-50-26-14-15-27-53(50)55(54(51)37-44,40-18-6-2-7-19-40)41-20-8-3-9-21-41/h2-4,6-37H
InChIKeyJONDNYMCKJKTLH-UHFFFAOYSA-N
MW709.89 g/mol
LogP14.25
Rot. Bonds6

About N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)triphenylen-2-amine

N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)triphenylen-2-amine (PubChem CID 134400805) has the molecular formula C55H35N and a molecular weight of 709.89 g/mol. Its IUPAC name is N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)triphenylen-2-amine.

Molecular Properties

Compound NameN-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)triphenylen-2-amine
PubChem CID134400805
Molecular FormulaC55H35N
Molecular Weight709.89 g/mol
Exact Mass709.28
IUPAC NameN-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)triphenylen-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c3ccc4c5ccccc5c5ccccc5c4c3)cc2)cc#1
InChIInChI=1S/C55H35N/c1-4-16-38(17-5-1)39-28-30-42(31-29-39)56(43-32-34-49-47-24-11-10-22-45(47)46-23-12-13-25-48(46)52(49)36-43)44-33-35-51-50-26-14-15-27-53(50)55(54(51)37-44,40-18-6-2-7-19-40)41-20-8-3-9-21-41/h2-4,6-37H
InChIKeyJONDNYMCKJKTLH-UHFFFAOYSA-N
XLogP14.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.89
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(9,9-diphenylfluoren-2-yl)-N-(4-phenylphenyl)triphenylen-2-amine
CID 122470062
N,9,9-triphenyl-N-[4-(4-triphenylen-2-ylphenyl)phenyl]fluoren-2-amine
CID 142567679
N-(4-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130308450
N-(9,9-diphenylfluoren-2-yl)-N-(4-phenanthren-9-ylphenyl)triphenylen-2-amine
CID 142567575
N,9,9-triphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 86198899
9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 121464320
N-phenyl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]triphenylen-2-amine
CID 134568039
N-[4-(4-phenylphenyl)phenyl]-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]triphenylen-2-amine
CID 130308912
N-phenyl-N-(4-triphenylen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 134567998
N-(4-phenanthren-9-ylphenyl)-9,9-diphenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 142754283
N-(9,9-diphenylfluoren-2-yl)-9,9-diphenyl-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine
CID 118298160
N-(9,9-dimethylfluoren-2-yl)-9,9-diphenyl-N-triphenylen-2-ylspiro[anthracene-10,9'-fluorene]-2'-amine
CID 142481221

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)triphenylen-2-amine?
The IUPAC name of N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)triphenylen-2-amine (CID 134400805) is N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)triphenylen-2-amine.
What is the SMILES notation for N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)triphenylen-2-amine?
The canonical SMILES for N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)triphenylen-2-amine is c1ccc(-c2ccc(N(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c3ccc4c5ccccc5c5ccccc5c4c3)cc2)cc#1.
What is the InChIKey of N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)triphenylen-2-amine?
The InChIKey is JONDNYMCKJKTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N/c1-4-16-38(17-5-1)39-28-30-42(31-29-39)56(43-32-34-49-47-24-11-10-22-45(47)46-23-12-13-25-48(46)52(49)36-43)44-33-35-51-50-26-14-15-27-53(50)55(54(51)37-44,40-18-6-2-7-19-40)41-20-8-3-9-21-41/h2-4,6-37H.
What are the key properties of N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)triphenylen-2-amine?
N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)triphenylen-2-amine has a molecular weight of 709.89 g/mol, XLogP of 14.25, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)triphenylen-2-amine is sourced from PubChem (CID 134400805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).