6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine

C60H33F2N3O2S — CID 159969489

IUPAC6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine
SMILESFc1ccc(N(c2ccc3cc4c5cccc6c7c8ccc(N(c9ccc(F)cc9)c9ccc%10oc%11ccccc%11c%10c9)cc8sc7n(c4cc3c2)c56)c2ccc3oc4ccccc4c3c2)cc1
InChIInChI=1S/C60H33F2N3O2S/c61-36-13-18-38(19-14-36)63(41-23-26-55-50(31-41)44-6-1-3-10-53(44)66-55)40-17-12-34-29-49-46-8-5-9-48-58-47-25-22-43(33-57(47)68-60(58)65(59(46)48)52(49)30-35(34)28-40)64(39-20-15-37(62)16-21-39)42-24-27-56-51(32-42)45-7-2-4-11-54(45)67-56/h1-33H
InChIKeyOEIXYCMLEPSTHP-UHFFFAOYSA-N
MW898.01 g/mol
LogP18.22
Rot. Bonds6

About 6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine

6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine (PubChem CID 159969489) has the molecular formula C60H33F2N3O2S and a molecular weight of 898.01 g/mol. Its IUPAC name is 6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine.

Molecular Properties

Compound Name6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine
PubChem CID159969489
Molecular FormulaC60H33F2N3O2S
Molecular Weight898.01 g/mol
Exact Mass897.23
IUPAC Name6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine
SMILESFc1ccc(N(c2ccc3cc4c5cccc6c7c8ccc(N(c9ccc(F)cc9)c9ccc%10oc%11ccccc%11c%10c9)cc8sc7n(c4cc3c2)c56)c2ccc3oc4ccccc4c3c2)cc1
InChIInChI=1S/C60H33F2N3O2S/c61-36-13-18-38(19-14-36)63(41-23-26-55-50(31-41)44-6-1-3-10-53(44)66-55)40-17-12-34-29-49-46-8-5-9-48-58-47-25-22-43(33-57(47)68-60(58)65(59(46)48)52(49)30-35(34)28-40)64(39-20-15-37(62)16-21-39)42-24-27-56-51(32-42)45-7-2-4-11-54(45)67-56/h1-33H
InChIKeyOEIXYCMLEPSTHP-UHFFFAOYSA-N
XLogP18.22
TPSA37.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.01
LogP ≤ 518.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine?
The IUPAC name of 6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine (CID 159969489) is 6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine.
What is the SMILES notation for 6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine?
The canonical SMILES for 6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine is Fc1ccc(N(c2ccc3cc4c5cccc6c7c8ccc(N(c9ccc(F)cc9)c9ccc%10oc%11ccccc%11c%10c9)cc8sc7n(c4cc3c2)c56)c2ccc3oc4ccccc4c3c2)cc1.
What is the InChIKey of 6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine?
The InChIKey is OEIXYCMLEPSTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H33F2N3O2S/c61-36-13-18-38(19-14-36)63(41-23-26-55-50(31-41)44-6-1-3-10-53(44)66-55)40-17-12-34-29-49-46-8-5-9-48-58-47-25-22-43(33-57(47)68-60(58)65(59(46)48)52(49)30-35(34)28-40)64(39-20-15-37(62)16-21-39)42-24-27-56-51(32-42)45-7-2-4-11-54(45)67-56/h1-33H.
What are the key properties of 6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine?
6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine has a molecular weight of 898.01 g/mol, XLogP of 18.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine is sourced from PubChem (CID 159969489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).