6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[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

C56H32F2N2O2S — CID 90263833

IUPAC6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[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(c2ccc3c(ccc4sc5ccc6cc(N(c7ccc(F)cc7)c7cccc8c7oc7ccccc78)ccc6c5c43)c2)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C56H32F2N2O2S/c57-35-17-21-37(22-18-35)59(47-11-5-9-45-43-7-1-3-13-49(43)61-55(45)47)39-25-27-41-33(31-39)15-29-51-53(41)54-42-28-26-40(32-34(42)16-30-52(54)63-51)60(38-23-19-36(58)20-24-38)48-12-6-10-46-44-8-2-4-14-50(44)62-56(46)48/h1-32H
InChIKeyCRLDKRNUJDUEDU-UHFFFAOYSA-N
MW834.95 g/mol
LogP17.38
Rot. Bonds6

About 6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[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 90263833) has the molecular formula C56H32F2N2O2S and a molecular weight of 834.95 g/mol. Its IUPAC name is 6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[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 CID90263833
Molecular FormulaC56H32F2N2O2S
Molecular Weight834.95 g/mol
Exact Mass834.22
IUPAC Name6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[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(c2ccc3c(ccc4sc5ccc6cc(N(c7ccc(F)cc7)c7cccc8c7oc7ccccc78)ccc6c5c43)c2)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C56H32F2N2O2S/c57-35-17-21-37(22-18-35)59(47-11-5-9-45-43-7-1-3-13-49(43)61-55(45)47)39-25-27-41-33(31-39)15-29-51-53(41)54-42-28-26-40(32-34(42)16-30-52(54)63-51)60(38-23-19-36(58)20-24-38)48-12-6-10-46-44-8-2-4-14-50(44)62-56(46)48/h1-32H
InChIKeyCRLDKRNUJDUEDU-UHFFFAOYSA-N
XLogP17.38
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.95
LogP ≤ 517.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[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

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Frequently Asked Questions

What is the IUPAC name of 6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[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 90263833) is 6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[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(c2ccc3c(ccc4sc5ccc6cc(N(c7ccc(F)cc7)c7cccc8c7oc7ccccc78)ccc6c5c43)c2)c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of 6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[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 CRLDKRNUJDUEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32F2N2O2S/c57-35-17-21-37(22-18-35)59(47-11-5-9-45-43-7-1-3-13-49(43)61-55(45)47)39-25-27-41-33(31-39)15-29-51-53(41)54-42-28-26-40(32-34(42)16-30-52(54)63-51)60(38-23-19-36(58)20-24-38)48-12-6-10-46-44-8-2-4-14-50(44)62-56(46)48/h1-32H.
What are the key properties of 6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[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-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[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 834.95 g/mol, XLogP of 17.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[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 90263833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).