9-N,15-N-bis(4-fluorophenyl)-9-N,15-N-bis(6-phenyldibenzofuran-4-yl)-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

C68H40F2N2O3 — CID 90263274

IUPAC9-N,15-N-bis(4-fluorophenyl)-9-N,15-N-bis(6-phenyldibenzofuran-4-yl)-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)c5cccc6c5oc5c(-c7ccccc7)cccc56)c5ccccc5c4c3c3ccccc23)c2cccc3c2oc2c(-c4ccccc4)cccc23)cc1
InChIInChI=1S/C68H40F2N2O3/c69-43-31-35-45(36-32-43)71(57-29-13-27-55-53-25-11-23-47(65(53)74-67(55)57)41-15-3-1-4-16-41)59-39-61-63(51-21-9-7-19-49(51)59)64-52-22-10-8-20-50(52)60(40-62(64)73-61)72(46-37-33-44(70)34-38-46)58-30-14-28-56-54-26-12-24-48(66(54)75-68(56)58)42-17-5-2-6-18-42/h1-40H
InChIKeyITYSYPLHECBZFL-UHFFFAOYSA-N
MW971.08 g/mol
LogP20.24
Rot. Bonds8

About 9-N,15-N-bis(4-fluorophenyl)-9-N,15-N-bis(6-phenyldibenzofuran-4-yl)-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-bis(4-fluorophenyl)-9-N,15-N-bis(6-phenyldibenzofuran-4-yl)-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 90263274) has the molecular formula C68H40F2N2O3 and a molecular weight of 971.08 g/mol. Its IUPAC name is 9-N,15-N-bis(4-fluorophenyl)-9-N,15-N-bis(6-phenyldibenzofuran-4-yl)-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-bis(4-fluorophenyl)-9-N,15-N-bis(6-phenyldibenzofuran-4-yl)-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 CID90263274
Molecular FormulaC68H40F2N2O3
Molecular Weight971.08 g/mol
Exact Mass970.30
IUPAC Name9-N,15-N-bis(4-fluorophenyl)-9-N,15-N-bis(6-phenyldibenzofuran-4-yl)-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)c5cccc6c5oc5c(-c7ccccc7)cccc56)c5ccccc5c4c3c3ccccc23)c2cccc3c2oc2c(-c4ccccc4)cccc23)cc1
InChIInChI=1S/C68H40F2N2O3/c69-43-31-35-45(36-32-43)71(57-29-13-27-55-53-25-11-23-47(65(53)74-67(55)57)41-15-3-1-4-16-41)59-39-61-63(51-21-9-7-19-49(51)59)64-52-22-10-8-20-50(52)60(40-62(64)73-61)72(46-37-33-44(70)34-38-46)58-30-14-28-56-54-26-12-24-48(66(54)75-68(56)58)42-17-5-2-6-18-42/h1-40H
InChIKeyITYSYPLHECBZFL-UHFFFAOYSA-N
XLogP20.24
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.08
LogP ≤ 520.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-N,15-N-bis(4-fluorophenyl)-9-N,15-N-bis(6-phenyldibenzofuran-4-yl)-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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Frequently Asked Questions

What is the IUPAC name of 9-N,15-N-bis(4-fluorophenyl)-9-N,15-N-bis(6-phenyldibenzofuran-4-yl)-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-bis(4-fluorophenyl)-9-N,15-N-bis(6-phenyldibenzofuran-4-yl)-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 90263274) is 9-N,15-N-bis(4-fluorophenyl)-9-N,15-N-bis(6-phenyldibenzofuran-4-yl)-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-bis(4-fluorophenyl)-9-N,15-N-bis(6-phenyldibenzofuran-4-yl)-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-bis(4-fluorophenyl)-9-N,15-N-bis(6-phenyldibenzofuran-4-yl)-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)c5cccc6c5oc5c(-c7ccccc7)cccc56)c5ccccc5c4c3c3ccccc23)c2cccc3c2oc2c(-c4ccccc4)cccc23)cc1.
What is the InChIKey of 9-N,15-N-bis(4-fluorophenyl)-9-N,15-N-bis(6-phenyldibenzofuran-4-yl)-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 ITYSYPLHECBZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H40F2N2O3/c69-43-31-35-45(36-32-43)71(57-29-13-27-55-53-25-11-23-47(65(53)74-67(55)57)41-15-3-1-4-16-41)59-39-61-63(51-21-9-7-19-49(51)59)64-52-22-10-8-20-50(52)60(40-62(64)73-61)72(46-37-33-44(70)34-38-46)58-30-14-28-56-54-26-12-24-48(66(54)75-68(56)58)42-17-5-2-6-18-42/h1-40H.
What are the key properties of 9-N,15-N-bis(4-fluorophenyl)-9-N,15-N-bis(6-phenyldibenzofuran-4-yl)-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-bis(4-fluorophenyl)-9-N,15-N-bis(6-phenyldibenzofuran-4-yl)-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 971.08 g/mol, XLogP of 20.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,15-N-bis(4-fluorophenyl)-9-N,15-N-bis(6-phenyldibenzofuran-4-yl)-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 90263274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).