1-cyclohexa-1,3-dien-1-yl-3-[4-[9,9-difluoro-6-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-3-yl]cyclohexa-1,3-dien-1-yl]-3-iminopropan-1-amine

C44H39F2N5 — CID 135247183

IUPAC1-cyclohexa-1,3-dien-1-yl-3-[4-[9,9-difluoro-6-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-3-yl]cyclohexa-1,3-dien-1-yl]-3-iminopropan-1-amine
SMILES[H]/N=C(\CC(N)C1=CC=CCC1)C1=CC=C(c2ccc3c(c2)-c2cc(C4=NC(c5ccccc5)N(C)C(c5ccccc5)=N4)ccc2C3(F)F)CC1
InChIInChI=1S/C44H39F2N5/c1-51-42(31-13-7-3-8-14-31)49-41(50-43(51)32-15-9-4-10-16-32)34-22-24-38-36(26-34)35-25-33(21-23-37(35)44(38,45)46)28-17-19-30(20-18-28)40(48)27-39(47)29-11-5-2-6-12-29/h2-5,7-11,13-17,19,21-26,39,42,48H,6,12,18,20,27,47H2,1H3/b48-40+
InChIKeyWQFCGFPLZDURGI-NUDBAZLPSA-N
MW675.83 g/mol
LogP9.76
Rot. Bonds8

About 1-cyclohexa-1,3-dien-1-yl-3-[4-[9,9-difluoro-6-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-3-yl]cyclohexa-1,3-dien-1-yl]-3-iminopropan-1-amine

1-cyclohexa-1,3-dien-1-yl-3-[4-[9,9-difluoro-6-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-3-yl]cyclohexa-1,3-dien-1-yl]-3-iminopropan-1-amine (PubChem CID 135247183) has the molecular formula C44H39F2N5 and a molecular weight of 675.83 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-yl-3-[4-[9,9-difluoro-6-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-3-yl]cyclohexa-1,3-dien-1-yl]-3-iminopropan-1-amine.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-yl-3-[4-[9,9-difluoro-6-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-3-yl]cyclohexa-1,3-dien-1-yl]-3-iminopropan-1-amine
PubChem CID135247183
Molecular FormulaC44H39F2N5
Molecular Weight675.83 g/mol
Exact Mass675.32
IUPAC Name1-cyclohexa-1,3-dien-1-yl-3-[4-[9,9-difluoro-6-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-3-yl]cyclohexa-1,3-dien-1-yl]-3-iminopropan-1-amine
SMILES[H]/N=C(\CC(N)C1=CC=CCC1)C1=CC=C(c2ccc3c(c2)-c2cc(C4=NC(c5ccccc5)N(C)C(c5ccccc5)=N4)ccc2C3(F)F)CC1
InChIInChI=1S/C44H39F2N5/c1-51-42(31-13-7-3-8-14-31)49-41(50-43(51)32-15-9-4-10-16-32)34-22-24-38-36(26-34)35-25-33(21-23-37(35)44(38,45)46)28-17-19-30(20-18-28)40(48)27-39(47)29-11-5-2-6-12-29/h2-5,7-11,13-17,19,21-26,39,42,48H,6,12,18,20,27,47H2,1H3/b48-40+
InChIKeyWQFCGFPLZDURGI-NUDBAZLPSA-N
XLogP9.76
TPSA77.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.83
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-cyclohexa-1,3-dien-1-yl-3-[4-[9,9-difluoro-6-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-3-yl]cyclohexa-1,3-dien-1-yl]-3-iminopropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,3-dien-1-yl-3-[4-[9,9-difluoro-6-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-3-yl]cyclohexa-1,3-dien-1-yl]-3-iminopropan-1-amine?
The IUPAC name of 1-cyclohexa-1,3-dien-1-yl-3-[4-[9,9-difluoro-6-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-3-yl]cyclohexa-1,3-dien-1-yl]-3-iminopropan-1-amine (CID 135247183) is 1-cyclohexa-1,3-dien-1-yl-3-[4-[9,9-difluoro-6-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-3-yl]cyclohexa-1,3-dien-1-yl]-3-iminopropan-1-amine.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-yl-3-[4-[9,9-difluoro-6-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-3-yl]cyclohexa-1,3-dien-1-yl]-3-iminopropan-1-amine?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-yl-3-[4-[9,9-difluoro-6-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-3-yl]cyclohexa-1,3-dien-1-yl]-3-iminopropan-1-amine is [H]/N=C(\CC(N)C1=CC=CCC1)C1=CC=C(c2ccc3c(c2)-c2cc(C4=NC(c5ccccc5)N(C)C(c5ccccc5)=N4)ccc2C3(F)F)CC1.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-yl-3-[4-[9,9-difluoro-6-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-3-yl]cyclohexa-1,3-dien-1-yl]-3-iminopropan-1-amine?
The InChIKey is WQFCGFPLZDURGI-NUDBAZLPSA-N. The full InChI is InChI=1S/C44H39F2N5/c1-51-42(31-13-7-3-8-14-31)49-41(50-43(51)32-15-9-4-10-16-32)34-22-24-38-36(26-34)35-25-33(21-23-37(35)44(38,45)46)28-17-19-30(20-18-28)40(48)27-39(47)29-11-5-2-6-12-29/h2-5,7-11,13-17,19,21-26,39,42,48H,6,12,18,20,27,47H2,1H3/b48-40+.
What are the key properties of 1-cyclohexa-1,3-dien-1-yl-3-[4-[9,9-difluoro-6-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-3-yl]cyclohexa-1,3-dien-1-yl]-3-iminopropan-1-amine?
1-cyclohexa-1,3-dien-1-yl-3-[4-[9,9-difluoro-6-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-3-yl]cyclohexa-1,3-dien-1-yl]-3-iminopropan-1-amine has a molecular weight of 675.83 g/mol, XLogP of 9.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-yl-3-[4-[9,9-difluoro-6-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)fluoren-3-yl]cyclohexa-1,3-dien-1-yl]-3-iminopropan-1-amine is sourced from PubChem (CID 135247183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).