2-(2-fluorocyclohepta-1,3,5-trien-1-yl)-N'-methyl-5-[3-(4-methyl-4,4a-dihydronaphthalen-1-yl)-5-naphthalen-1-ylphenyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]benzenecarboximidamide

C47H42FN3 — CID 155394148

IUPAC2-(2-fluorocyclohepta-1,3,5-trien-1-yl)-N'-methyl-5-[3-(4-methyl-4,4a-dihydronaphthalen-1-yl)-5-naphthalen-1-ylphenyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]benzenecarboximidamide
SMILESC/C=C\N=C\CN/C(=N\C)c1cc(-c2cc(C3=C4C=CC=CC4C(C)C=C3)cc(-c3cccc4ccccc34)c2)ccc1C1=C(F)C=CC=CC1
InChIInChI=1S/C47H42FN3/c1-4-25-50-26-27-51-47(49-3)45-31-34(22-24-43(45)44-18-6-5-7-20-46(44)48)35-28-36(40-19-12-14-33-13-8-9-16-39(33)40)30-37(29-35)41-23-21-32(2)38-15-10-11-17-42(38)41/h4-17,19-26,28-32,38H,18,27H2,1-3H3,(H,49,51)/b25-4-,50-26+
InChIKeyATIRBTAZNNXJKH-LHCMQVPCSA-N
MW667.87 g/mol
LogP11.64
Rot. Bonds8

About 2-(2-fluorocyclohepta-1,3,5-trien-1-yl)-N'-methyl-5-[3-(4-methyl-4,4a-dihydronaphthalen-1-yl)-5-naphthalen-1-ylphenyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]benzenecarboximidamide

2-(2-fluorocyclohepta-1,3,5-trien-1-yl)-N'-methyl-5-[3-(4-methyl-4,4a-dihydronaphthalen-1-yl)-5-naphthalen-1-ylphenyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]benzenecarboximidamide (PubChem CID 155394148) has the molecular formula C47H42FN3 and a molecular weight of 667.87 g/mol. Its IUPAC name is 2-(2-fluorocyclohepta-1,3,5-trien-1-yl)-N'-methyl-5-[3-(4-methyl-4,4a-dihydronaphthalen-1-yl)-5-naphthalen-1-ylphenyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-(2-fluorocyclohepta-1,3,5-trien-1-yl)-N'-methyl-5-[3-(4-methyl-4,4a-dihydronaphthalen-1-yl)-5-naphthalen-1-ylphenyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]benzenecarboximidamide
PubChem CID155394148
Molecular FormulaC47H42FN3
Molecular Weight667.87 g/mol
Exact Mass667.34
IUPAC Name2-(2-fluorocyclohepta-1,3,5-trien-1-yl)-N'-methyl-5-[3-(4-methyl-4,4a-dihydronaphthalen-1-yl)-5-naphthalen-1-ylphenyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]benzenecarboximidamide
SMILESC/C=C\N=C\CN/C(=N\C)c1cc(-c2cc(C3=C4C=CC=CC4C(C)C=C3)cc(-c3cccc4ccccc34)c2)ccc1C1=C(F)C=CC=CC1
InChIInChI=1S/C47H42FN3/c1-4-25-50-26-27-51-47(49-3)45-31-34(22-24-43(45)44-18-6-5-7-20-46(44)48)35-28-36(40-19-12-14-33-13-8-9-16-39(33)40)30-37(29-35)41-23-21-32(2)38-15-10-11-17-42(38)41/h4-17,19-26,28-32,38H,18,27H2,1-3H3,(H,49,51)/b25-4-,50-26+
InChIKeyATIRBTAZNNXJKH-LHCMQVPCSA-N
XLogP11.64
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.87
LogP ≤ 511.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorocyclohepta-1,3,5-trien-1-yl)-N'-methyl-5-[3-(4-methyl-4,4a-dihydronaphthalen-1-yl)-5-naphthalen-1-ylphenyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]benzenecarboximidamide?
The IUPAC name of 2-(2-fluorocyclohepta-1,3,5-trien-1-yl)-N'-methyl-5-[3-(4-methyl-4,4a-dihydronaphthalen-1-yl)-5-naphthalen-1-ylphenyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]benzenecarboximidamide (CID 155394148) is 2-(2-fluorocyclohepta-1,3,5-trien-1-yl)-N'-methyl-5-[3-(4-methyl-4,4a-dihydronaphthalen-1-yl)-5-naphthalen-1-ylphenyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]benzenecarboximidamide.
What is the SMILES notation for 2-(2-fluorocyclohepta-1,3,5-trien-1-yl)-N'-methyl-5-[3-(4-methyl-4,4a-dihydronaphthalen-1-yl)-5-naphthalen-1-ylphenyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]benzenecarboximidamide?
The canonical SMILES for 2-(2-fluorocyclohepta-1,3,5-trien-1-yl)-N'-methyl-5-[3-(4-methyl-4,4a-dihydronaphthalen-1-yl)-5-naphthalen-1-ylphenyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]benzenecarboximidamide is C/C=C\N=C\CN/C(=N\C)c1cc(-c2cc(C3=C4C=CC=CC4C(C)C=C3)cc(-c3cccc4ccccc34)c2)ccc1C1=C(F)C=CC=CC1.
What is the InChIKey of 2-(2-fluorocyclohepta-1,3,5-trien-1-yl)-N'-methyl-5-[3-(4-methyl-4,4a-dihydronaphthalen-1-yl)-5-naphthalen-1-ylphenyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]benzenecarboximidamide?
The InChIKey is ATIRBTAZNNXJKH-LHCMQVPCSA-N. The full InChI is InChI=1S/C47H42FN3/c1-4-25-50-26-27-51-47(49-3)45-31-34(22-24-43(45)44-18-6-5-7-20-46(44)48)35-28-36(40-19-12-14-33-13-8-9-16-39(33)40)30-37(29-35)41-23-21-32(2)38-15-10-11-17-42(38)41/h4-17,19-26,28-32,38H,18,27H2,1-3H3,(H,49,51)/b25-4-,50-26+.
What are the key properties of 2-(2-fluorocyclohepta-1,3,5-trien-1-yl)-N'-methyl-5-[3-(4-methyl-4,4a-dihydronaphthalen-1-yl)-5-naphthalen-1-ylphenyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]benzenecarboximidamide?
2-(2-fluorocyclohepta-1,3,5-trien-1-yl)-N'-methyl-5-[3-(4-methyl-4,4a-dihydronaphthalen-1-yl)-5-naphthalen-1-ylphenyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]benzenecarboximidamide has a molecular weight of 667.87 g/mol, XLogP of 11.64, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorocyclohepta-1,3,5-trien-1-yl)-N'-methyl-5-[3-(4-methyl-4,4a-dihydronaphthalen-1-yl)-5-naphthalen-1-ylphenyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]benzenecarboximidamide is sourced from PubChem (CID 155394148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).