6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine

C44H28F2N2O — CID 90263339

IUPAC6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine
SMILESFc1ccc(N(c2ccccc2)c2ccc3c(ccc4oc5ccc6cc(N(c7ccccc7)c7ccc(F)cc7)ccc6c5c43)c2)cc1
InChIInChI=1S/C44H28F2N2O/c45-31-13-17-35(18-14-31)47(33-7-3-1-4-8-33)37-21-23-39-29(27-37)11-25-41-43(39)44-40-24-22-38(28-30(40)12-26-42(44)49-41)48(34-9-5-2-6-10-34)36-19-15-32(46)16-20-36/h1-28H
InChIKeyREYWCHPZJIICJT-UHFFFAOYSA-N
MW638.72 g/mol
LogP13.11
Rot. Bonds6

About 6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine

6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine (PubChem CID 90263339) has the molecular formula C44H28F2N2O and a molecular weight of 638.72 g/mol. Its IUPAC name is 6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine.

Molecular Properties

Compound Name6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine
PubChem CID90263339
Molecular FormulaC44H28F2N2O
Molecular Weight638.72 g/mol
Exact Mass638.22
IUPAC Name6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine
SMILESFc1ccc(N(c2ccccc2)c2ccc3c(ccc4oc5ccc6cc(N(c7ccccc7)c7ccc(F)cc7)ccc6c5c43)c2)cc1
InChIInChI=1S/C44H28F2N2O/c45-31-13-17-35(18-14-31)47(33-7-3-1-4-8-33)37-21-23-39-29(27-37)11-25-41-43(39)44-40-24-22-38(28-30(40)12-26-42(44)49-41)48(34-9-5-2-6-10-34)36-19-15-32(46)16-20-36/h1-28H
InChIKeyREYWCHPZJIICJT-UHFFFAOYSA-N
XLogP13.11
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.72
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine?
The IUPAC name of 6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine (CID 90263339) is 6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine.
What is the SMILES notation for 6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine?
The canonical SMILES for 6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine is Fc1ccc(N(c2ccccc2)c2ccc3c(ccc4oc5ccc6cc(N(c7ccccc7)c7ccc(F)cc7)ccc6c5c43)c2)cc1.
What is the InChIKey of 6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine?
The InChIKey is REYWCHPZJIICJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28F2N2O/c45-31-13-17-35(18-14-31)47(33-7-3-1-4-8-33)37-21-23-39-29(27-37)11-25-41-43(39)44-40-24-22-38(28-30(40)12-26-42(44)49-41)48(34-9-5-2-6-10-34)36-19-15-32(46)16-20-36/h1-28H.
What are the key properties of 6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine?
6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine has a molecular weight of 638.72 g/mol, XLogP of 13.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine is sourced from PubChem (CID 90263339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).