9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-fluorophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine

C56H32F2N2O3 — CID 90263262

IUPAC9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-fluorophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
SMILESFc1ccc(N(c2cc3oc4cc(N(c5ccc(F)cc5)c5cccc6c5oc5ccccc56)c5ccccc5c4c3c3ccccc23)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C56H32F2N2O3/c57-33-23-27-35(28-24-33)59(45-19-9-17-43-39-13-5-7-21-49(39)62-55(43)45)47-31-51-53(41-15-3-1-11-37(41)47)54-42-16-4-2-12-38(42)48(32-52(54)61-51)60(36-29-25-34(58)26-30-36)46-20-10-18-44-40-14-6-8-22-50(40)63-56(44)46/h1-32H
InChIKeyRLLXSJBMUMAKQR-UHFFFAOYSA-N
MW818.88 g/mol
LogP16.91
Rot. Bonds6

About 9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-fluorophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine

9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-fluorophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine (PubChem CID 90263262) has the molecular formula C56H32F2N2O3 and a molecular weight of 818.88 g/mol. Its IUPAC name is 9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-fluorophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine.

Molecular Properties

Compound Name9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-fluorophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
PubChem CID90263262
Molecular FormulaC56H32F2N2O3
Molecular Weight818.88 g/mol
Exact Mass818.24
IUPAC Name9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-fluorophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
SMILESFc1ccc(N(c2cc3oc4cc(N(c5ccc(F)cc5)c5cccc6c5oc5ccccc56)c5ccccc5c4c3c3ccccc23)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C56H32F2N2O3/c57-33-23-27-35(28-24-33)59(45-19-9-17-43-39-13-5-7-21-49(39)62-55(43)45)47-31-51-53(41-15-3-1-11-37(41)47)54-42-16-4-2-12-38(42)48(32-52(54)61-51)60(36-29-25-34(58)26-30-36)46-20-10-18-44-40-14-6-8-22-50(40)63-56(44)46/h1-32H
InChIKeyRLLXSJBMUMAKQR-UHFFFAOYSA-N
XLogP16.91
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.88
LogP ≤ 516.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-fluorophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine with MolForge

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Related Compounds

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CID 23593209
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CID 71126844

Frequently Asked Questions

What is the IUPAC name of 9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-fluorophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
The IUPAC name of 9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-fluorophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine (CID 90263262) is 9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-fluorophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine.
What is the SMILES notation for 9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-fluorophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
The canonical SMILES for 9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-fluorophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine is Fc1ccc(N(c2cc3oc4cc(N(c5ccc(F)cc5)c5cccc6c5oc5ccccc56)c5ccccc5c4c3c3ccccc23)c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of 9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-fluorophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
The InChIKey is RLLXSJBMUMAKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32F2N2O3/c57-33-23-27-35(28-24-33)59(45-19-9-17-43-39-13-5-7-21-49(39)62-55(43)45)47-31-51-53(41-15-3-1-11-37(41)47)54-42-16-4-2-12-38(42)48(32-52(54)61-51)60(36-29-25-34(58)26-30-36)46-20-10-18-44-40-14-6-8-22-50(40)63-56(44)46/h1-32H.
What are the key properties of 9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-fluorophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-fluorophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine has a molecular weight of 818.88 g/mol, XLogP of 16.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-fluorophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine is sourced from PubChem (CID 90263262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).