N-[1-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[7'-[4-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(3-phenylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]but-1-enyl]-3-phenylbenzenecarboximidamide

C82H67N5 — CID 123227176

IUPACN-[1-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[7'-[4-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(3-phenylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]but-1-enyl]-3-phenylbenzenecarboximidamide
SMILES[H]/N=C(/NC(=CCCc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3nc(C4=CC(c5ccccc5)CC=C4)nc(-c4cccc(C5(C)C=CC=CC5)c4)n3)ccc1-2)C1=CC=CC(C2=CC=CCC2)C1)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C82H67N5/c1-81(47-16-5-17-48-81)67-37-22-36-65(53-67)79-85-78(64-35-21-32-61(52-64)58-28-10-4-11-29-58)86-80(87-79)66-44-46-71-70-45-43-55(49-74(70)82(75(71)54-66)72-40-14-12-38-68(72)69-39-13-15-41-73(69)82)23-18-42-76(62-33-19-30-59(50-62)56-24-6-2-7-25-56)84-77(83)63-34-20-31-60(51-63)57-26-8-3-9-27-57/h2-6,8-17,19-22,24,26-31,33-47,49,51-54,59,61H,7,18,23,25,32,48,50H2,1H3,(H2,83,84)
InChIKeyQCNLEUYZINUVQY-UHFFFAOYSA-N
MW1122.47 g/mol
LogP19.33
Rot. Bonds13

About N-[1-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[7'-[4-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(3-phenylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]but-1-enyl]-3-phenylbenzenecarboximidamide

N-[1-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[7'-[4-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(3-phenylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]but-1-enyl]-3-phenylbenzenecarboximidamide (PubChem CID 123227176) has the molecular formula C82H67N5 and a molecular weight of 1122.47 g/mol. Its IUPAC name is N-[1-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[7'-[4-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(3-phenylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]but-1-enyl]-3-phenylbenzenecarboximidamide.

Molecular Properties

Compound NameN-[1-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[7'-[4-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(3-phenylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]but-1-enyl]-3-phenylbenzenecarboximidamide
PubChem CID123227176
Molecular FormulaC82H67N5
Molecular Weight1122.47 g/mol
Exact Mass1121.54
IUPAC NameN-[1-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[7'-[4-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(3-phenylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]but-1-enyl]-3-phenylbenzenecarboximidamide
SMILES[H]/N=C(/NC(=CCCc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3nc(C4=CC(c5ccccc5)CC=C4)nc(-c4cccc(C5(C)C=CC=CC5)c4)n3)ccc1-2)C1=CC=CC(C2=CC=CCC2)C1)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C82H67N5/c1-81(47-16-5-17-48-81)67-37-22-36-65(53-67)79-85-78(64-35-21-32-61(52-64)58-28-10-4-11-29-58)86-80(87-79)66-44-46-71-70-45-43-55(49-74(70)82(75(71)54-66)72-40-14-12-38-68(72)69-39-13-15-41-73(69)82)23-18-42-76(62-33-19-30-59(50-62)56-24-6-2-7-25-56)84-77(83)63-34-20-31-60(51-63)57-26-8-3-9-27-57/h2-6,8-17,19-22,24,26-31,33-47,49,51-54,59,61H,7,18,23,25,32,48,50H2,1H3,(H2,83,84)
InChIKeyQCNLEUYZINUVQY-UHFFFAOYSA-N
XLogP19.33
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001122.47
LogP ≤ 519.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[1-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[7'-[4-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(3-phenylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]but-1-enyl]-3-phenylbenzenecarboximidamide with MolForge

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Related Compounds

2,4-bis(3-phenylcyclohexa-1,5-dien-1-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 155442756
2-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-phenyl-6-(3-phenylcyclohexa-1,5-dien-1-yl)-1,3,5-triazine
CID 155203991
2-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 123388319
2-[3-[3-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 163689498
2,4-bis(3-phenylphenyl)-6-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 146648937
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 153302504
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 139521321
2,4-bis(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2-phenyl-4-[3-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 161036393
2-[3-(3-phenylphenyl)phenyl]-4-[4-[3-(3-phenylphenyl)phenyl]phenyl]-6-[3-[3-[3-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230309
2-[4-[3-(3-phenylphenyl)phenyl]phenyl]-4-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-6-[4-[3-[3-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230238
2-[4-(3-phenylphenyl)phenyl]-4-[3-[3-(3-phenylphenyl)phenyl]phenyl]-6-[4-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230136
2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-6-[3-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230102

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[7'-[4-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(3-phenylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]but-1-enyl]-3-phenylbenzenecarboximidamide?
The IUPAC name of N-[1-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[7'-[4-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(3-phenylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]but-1-enyl]-3-phenylbenzenecarboximidamide (CID 123227176) is N-[1-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[7'-[4-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(3-phenylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]but-1-enyl]-3-phenylbenzenecarboximidamide.
What is the SMILES notation for N-[1-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[7'-[4-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(3-phenylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]but-1-enyl]-3-phenylbenzenecarboximidamide?
The canonical SMILES for N-[1-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[7'-[4-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(3-phenylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]but-1-enyl]-3-phenylbenzenecarboximidamide is [H]/N=C(/NC(=CCCc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3nc(C4=CC(c5ccccc5)CC=C4)nc(-c4cccc(C5(C)C=CC=CC5)c4)n3)ccc1-2)C1=CC=CC(C2=CC=CCC2)C1)c1cccc(-c2ccccc2)c1.
What is the InChIKey of N-[1-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[7'-[4-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(3-phenylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]but-1-enyl]-3-phenylbenzenecarboximidamide?
The InChIKey is QCNLEUYZINUVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H67N5/c1-81(47-16-5-17-48-81)67-37-22-36-65(53-67)79-85-78(64-35-21-32-61(52-64)58-28-10-4-11-29-58)86-80(87-79)66-44-46-71-70-45-43-55(49-74(70)82(75(71)54-66)72-40-14-12-38-68(72)69-39-13-15-41-73(69)82)23-18-42-76(62-33-19-30-59(50-62)56-24-6-2-7-25-56)84-77(83)63-34-20-31-60(51-63)57-26-8-3-9-27-57/h2-6,8-17,19-22,24,26-31,33-47,49,51-54,59,61H,7,18,23,25,32,48,50H2,1H3,(H2,83,84).
What are the key properties of N-[1-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[7'-[4-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(3-phenylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]but-1-enyl]-3-phenylbenzenecarboximidamide?
N-[1-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[7'-[4-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(3-phenylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]but-1-enyl]-3-phenylbenzenecarboximidamide has a molecular weight of 1122.47 g/mol, XLogP of 19.33, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[7'-[4-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(3-phenylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]but-1-enyl]-3-phenylbenzenecarboximidamide is sourced from PubChem (CID 123227176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).