9-N,20-N-bis(4-fluorophenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine

C44H28F2N2O — CID 90263018

IUPAC9-N,20-N-bis(4-fluorophenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine
SMILESFc1ccc(N(c2ccccc2)c2cc3c(oc4cc(N(c5ccccc5)c5ccc(F)cc5)c5ccccc5c43)c3ccccc23)cc1
InChIInChI=1S/C44H28F2N2O/c45-29-19-23-33(24-20-29)47(31-11-3-1-4-12-31)40-27-39-43-37-17-9-7-15-35(37)41(28-42(43)49-44(39)38-18-10-8-16-36(38)40)48(32-13-5-2-6-14-32)34-25-21-30(46)22-26-34/h1-28H
InChIKeyODGXRLQIOQJPRN-UHFFFAOYSA-N
MW638.72 g/mol
LogP13.11
Rot. Bonds6

About 9-N,20-N-bis(4-fluorophenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine

9-N,20-N-bis(4-fluorophenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine (PubChem CID 90263018) has the molecular formula C44H28F2N2O and a molecular weight of 638.72 g/mol. Its IUPAC name is 9-N,20-N-bis(4-fluorophenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine.

Molecular Properties

Compound Name9-N,20-N-bis(4-fluorophenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine
PubChem CID90263018
Molecular FormulaC44H28F2N2O
Molecular Weight638.72 g/mol
Exact Mass638.22
IUPAC Name9-N,20-N-bis(4-fluorophenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine
SMILESFc1ccc(N(c2ccccc2)c2cc3c(oc4cc(N(c5ccccc5)c5ccc(F)cc5)c5ccccc5c43)c3ccccc23)cc1
InChIInChI=1S/C44H28F2N2O/c45-29-19-23-33(24-20-29)47(31-11-3-1-4-12-31)40-27-39-43-37-17-9-7-15-35(37)41(28-42(43)49-44(39)38-18-10-8-16-36(38)40)48(32-13-5-2-6-14-32)34-25-21-30(46)22-26-34/h1-28H
InChIKeyODGXRLQIOQJPRN-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 9-N,20-N-bis(4-fluorophenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-N,20-N-bis(4-fluorophenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine?
The IUPAC name of 9-N,20-N-bis(4-fluorophenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine (CID 90263018) is 9-N,20-N-bis(4-fluorophenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine.
What is the SMILES notation for 9-N,20-N-bis(4-fluorophenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine?
The canonical SMILES for 9-N,20-N-bis(4-fluorophenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine is Fc1ccc(N(c2ccccc2)c2cc3c(oc4cc(N(c5ccccc5)c5ccc(F)cc5)c5ccccc5c43)c3ccccc23)cc1.
What is the InChIKey of 9-N,20-N-bis(4-fluorophenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine?
The InChIKey is ODGXRLQIOQJPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28F2N2O/c45-29-19-23-33(24-20-29)47(31-11-3-1-4-12-31)40-27-39-43-37-17-9-7-15-35(37)41(28-42(43)49-44(39)38-18-10-8-16-36(38)40)48(32-13-5-2-6-14-32)34-25-21-30(46)22-26-34/h1-28H.
What are the key properties of 9-N,20-N-bis(4-fluorophenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine?
9-N,20-N-bis(4-fluorophenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-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 9-N,20-N-bis(4-fluorophenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine is sourced from PubChem (CID 90263018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).