14-N-(2-fluoro-6-phenylphenyl)-5-N,5-N,14-N-triphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5,14-diamine

C46H31FN2O — CID 122473575

IUPAC14-N-(2-fluoro-6-phenylphenyl)-5-N,5-N,14-N-triphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5,14-diamine
SMILESFc1cccc(-c2ccccc2)c1N(c1ccccc1)c1ccc2c3c(cccc13)Oc1cc(N(c3ccccc3)c3ccccc3)ccc1-2
InChIInChI=1S/C46H31FN2O/c47-41-25-13-23-37(32-15-5-1-6-16-32)46(41)49(35-21-11-4-12-22-35)42-30-29-39-38-28-27-36(31-44(38)50-43-26-14-24-40(42)45(39)43)48(33-17-7-2-8-18-33)34-19-9-3-10-20-34/h1-31H
InChIKeyNCTFJFLOLBHZKX-UHFFFAOYSA-N
MW646.77 g/mol
LogP13.36
Rot. Bonds7

About 14-N-(2-fluoro-6-phenylphenyl)-5-N,5-N,14-N-triphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5,14-diamine

14-N-(2-fluoro-6-phenylphenyl)-5-N,5-N,14-N-triphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5,14-diamine (PubChem CID 122473575) has the molecular formula C46H31FN2O and a molecular weight of 646.77 g/mol. Its IUPAC name is 14-N-(2-fluoro-6-phenylphenyl)-5-N,5-N,14-N-triphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5,14-diamine.

Molecular Properties

Compound Name14-N-(2-fluoro-6-phenylphenyl)-5-N,5-N,14-N-triphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5,14-diamine
PubChem CID122473575
Molecular FormulaC46H31FN2O
Molecular Weight646.77 g/mol
Exact Mass646.24
IUPAC Name14-N-(2-fluoro-6-phenylphenyl)-5-N,5-N,14-N-triphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5,14-diamine
SMILESFc1cccc(-c2ccccc2)c1N(c1ccccc1)c1ccc2c3c(cccc13)Oc1cc(N(c3ccccc3)c3ccccc3)ccc1-2
InChIInChI=1S/C46H31FN2O/c47-41-25-13-23-37(32-15-5-1-6-16-32)46(41)49(35-21-11-4-12-22-35)42-30-29-39-38-28-27-36(31-44(38)50-43-26-14-24-40(42)45(39)43)48(33-17-7-2-8-18-33)34-19-9-3-10-20-34/h1-31H
InChIKeyNCTFJFLOLBHZKX-UHFFFAOYSA-N
XLogP13.36
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.77
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 14-N-(2-fluoro-6-phenylphenyl)-5-N,5-N,14-N-triphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5,14-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-N-(2-fluoro-6-phenylphenyl)-5-N,5-N,14-N-triphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5,14-diamine?
The IUPAC name of 14-N-(2-fluoro-6-phenylphenyl)-5-N,5-N,14-N-triphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5,14-diamine (CID 122473575) is 14-N-(2-fluoro-6-phenylphenyl)-5-N,5-N,14-N-triphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5,14-diamine.
What is the SMILES notation for 14-N-(2-fluoro-6-phenylphenyl)-5-N,5-N,14-N-triphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5,14-diamine?
The canonical SMILES for 14-N-(2-fluoro-6-phenylphenyl)-5-N,5-N,14-N-triphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5,14-diamine is Fc1cccc(-c2ccccc2)c1N(c1ccccc1)c1ccc2c3c(cccc13)Oc1cc(N(c3ccccc3)c3ccccc3)ccc1-2.
What is the InChIKey of 14-N-(2-fluoro-6-phenylphenyl)-5-N,5-N,14-N-triphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5,14-diamine?
The InChIKey is NCTFJFLOLBHZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31FN2O/c47-41-25-13-23-37(32-15-5-1-6-16-32)46(41)49(35-21-11-4-12-22-35)42-30-29-39-38-28-27-36(31-44(38)50-43-26-14-24-40(42)45(39)43)48(33-17-7-2-8-18-33)34-19-9-3-10-20-34/h1-31H.
What are the key properties of 14-N-(2-fluoro-6-phenylphenyl)-5-N,5-N,14-N-triphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5,14-diamine?
14-N-(2-fluoro-6-phenylphenyl)-5-N,5-N,14-N-triphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5,14-diamine has a molecular weight of 646.77 g/mol, XLogP of 13.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-N-(2-fluoro-6-phenylphenyl)-5-N,5-N,14-N-triphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5,14-diamine is sourced from PubChem (CID 122473575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).