N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[4-[(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)amino]-6-fluorocyclohex-2-en-1-yl]-3-fluorocyclohexa-2,4-dien-1-amine

C36H40F2N2 — CID 166648067

IUPACN-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[4-[(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)amino]-6-fluorocyclohex-2-en-1-yl]-3-fluorocyclohexa-2,4-dien-1-amine
SMILESFC1=CC(NC2=CC=C(C3=CC=CCC3)CC2)CC=C1C1C=CC(NC2=CC=C(C3=CC=CCC3)CC2)CC1F
InChIInChI=1S/C36H40F2N2/c37-35-23-31(39-29-15-11-27(12-16-29)25-7-3-1-4-8-25)19-21-33(35)34-22-20-32(24-36(34)38)40-30-17-13-28(14-18-30)26-9-5-2-6-10-26/h1-3,5,7,9,11,13,15,17,19,21-22,24,31-33,35,39-40H,4,6,8,10,12,14,16,18,20,23H2
InChIKeyPGLHZMQQFXLMJM-UHFFFAOYSA-N
MW538.73 g/mol
LogP8.76
Rot. Bonds7

About N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[4-[(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)amino]-6-fluorocyclohex-2-en-1-yl]-3-fluorocyclohexa-2,4-dien-1-amine

N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[4-[(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)amino]-6-fluorocyclohex-2-en-1-yl]-3-fluorocyclohexa-2,4-dien-1-amine (PubChem CID 166648067) has the molecular formula C36H40F2N2 and a molecular weight of 538.73 g/mol. Its IUPAC name is N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[4-[(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)amino]-6-fluorocyclohex-2-en-1-yl]-3-fluorocyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound NameN-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[4-[(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)amino]-6-fluorocyclohex-2-en-1-yl]-3-fluorocyclohexa-2,4-dien-1-amine
PubChem CID166648067
Molecular FormulaC36H40F2N2
Molecular Weight538.73 g/mol
Exact Mass538.32
IUPAC NameN-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[4-[(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)amino]-6-fluorocyclohex-2-en-1-yl]-3-fluorocyclohexa-2,4-dien-1-amine
SMILESFC1=CC(NC2=CC=C(C3=CC=CCC3)CC2)CC=C1C1C=CC(NC2=CC=C(C3=CC=CCC3)CC2)CC1F
InChIInChI=1S/C36H40F2N2/c37-35-23-31(39-29-15-11-27(12-16-29)25-7-3-1-4-8-25)19-21-33(35)34-22-20-32(24-36(34)38)40-30-17-13-28(14-18-30)26-9-5-2-6-10-26/h1-3,5,7,9,11,13,15,17,19,21-22,24,31-33,35,39-40H,4,6,8,10,12,14,16,18,20,23H2
InChIKeyPGLHZMQQFXLMJM-UHFFFAOYSA-N
XLogP8.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[4-[(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)amino]-6-fluorocyclohex-2-en-1-yl]-3-fluorocyclohexa-2,4-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[4-[(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)amino]-6-fluorocyclohex-2-en-1-yl]-3-fluorocyclohexa-2,4-dien-1-amine?
The IUPAC name of N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[4-[(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)amino]-6-fluorocyclohex-2-en-1-yl]-3-fluorocyclohexa-2,4-dien-1-amine (CID 166648067) is N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[4-[(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)amino]-6-fluorocyclohex-2-en-1-yl]-3-fluorocyclohexa-2,4-dien-1-amine.
What is the SMILES notation for N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[4-[(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)amino]-6-fluorocyclohex-2-en-1-yl]-3-fluorocyclohexa-2,4-dien-1-amine?
The canonical SMILES for N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[4-[(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)amino]-6-fluorocyclohex-2-en-1-yl]-3-fluorocyclohexa-2,4-dien-1-amine is FC1=CC(NC2=CC=C(C3=CC=CCC3)CC2)CC=C1C1C=CC(NC2=CC=C(C3=CC=CCC3)CC2)CC1F.
What is the InChIKey of N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[4-[(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)amino]-6-fluorocyclohex-2-en-1-yl]-3-fluorocyclohexa-2,4-dien-1-amine?
The InChIKey is PGLHZMQQFXLMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F2N2/c37-35-23-31(39-29-15-11-27(12-16-29)25-7-3-1-4-8-25)19-21-33(35)34-22-20-32(24-36(34)38)40-30-17-13-28(14-18-30)26-9-5-2-6-10-26/h1-3,5,7,9,11,13,15,17,19,21-22,24,31-33,35,39-40H,4,6,8,10,12,14,16,18,20,23H2.
What are the key properties of N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[4-[(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)amino]-6-fluorocyclohex-2-en-1-yl]-3-fluorocyclohexa-2,4-dien-1-amine?
N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[4-[(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)amino]-6-fluorocyclohex-2-en-1-yl]-3-fluorocyclohexa-2,4-dien-1-amine has a molecular weight of 538.73 g/mol, XLogP of 8.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[4-[(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)amino]-6-fluorocyclohex-2-en-1-yl]-3-fluorocyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 166648067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).