12-dibenzofuran-3-yl-20-(24-dibenzothiophen-3-yl-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene

C68H36N2O3S — CID 130369549

IUPAC12-dibenzofuran-3-yl-20-(24-dibenzothiophen-3-yl-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
SMILESc1ccc2cc3c(cc2c1)c1cc2oc4c(-c5ccc6c7c8ccccc8c8c9ccccc9oc8c7n(-c7ccc8c(c7)sc7ccccc78)c6c5)cccc4c2cc1n3-c1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C68H36N2O3S/c1-2-13-38-31-56-52(30-37(38)12-1)53-36-61-54(35-57(53)69(56)40-25-28-44-43-14-5-8-21-58(43)71-60(44)33-40)49-20-11-19-42(67(49)73-61)39-24-27-50-55(32-39)70(41-26-29-46-45-15-7-10-23-62(45)74-63(46)34-41)66-64(50)47-16-3-4-17-48(47)65-51-18-6-9-22-59(51)72-68(65)66/h1-36H
InChIKeyQSYGZKLGWUJVNP-UHFFFAOYSA-N
MW961.11 g/mol
LogP19.92
Rot. Bonds3

About 12-dibenzofuran-3-yl-20-(24-dibenzothiophen-3-yl-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene

12-dibenzofuran-3-yl-20-(24-dibenzothiophen-3-yl-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene (PubChem CID 130369549) has the molecular formula C68H36N2O3S and a molecular weight of 961.11 g/mol. Its IUPAC name is 12-dibenzofuran-3-yl-20-(24-dibenzothiophen-3-yl-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene.

Molecular Properties

Compound Name12-dibenzofuran-3-yl-20-(24-dibenzothiophen-3-yl-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
PubChem CID130369549
Molecular FormulaC68H36N2O3S
Molecular Weight961.11 g/mol
Exact Mass960.24
IUPAC Name12-dibenzofuran-3-yl-20-(24-dibenzothiophen-3-yl-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
SMILESc1ccc2cc3c(cc2c1)c1cc2oc4c(-c5ccc6c7c8ccccc8c8c9ccccc9oc8c7n(-c7ccc8c(c7)sc7ccccc78)c6c5)cccc4c2cc1n3-c1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C68H36N2O3S/c1-2-13-38-31-56-52(30-37(38)12-1)53-36-61-54(35-57(53)69(56)40-25-28-44-43-14-5-8-21-58(43)71-60(44)33-40)49-20-11-19-42(67(49)73-61)39-24-27-50-55(32-39)70(41-26-29-46-45-15-7-10-23-62(45)74-63(46)34-41)66-64(50)47-16-3-4-17-48(47)65-51-18-6-9-22-59(51)72-68(65)66/h1-36H
InChIKeyQSYGZKLGWUJVNP-UHFFFAOYSA-N
XLogP19.92
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.11
LogP ≤ 519.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-dibenzofuran-3-yl-20-(24-dibenzothiophen-3-yl-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-dibenzofuran-3-yl-20-(24-dibenzothiophen-3-yl-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene?
The IUPAC name of 12-dibenzofuran-3-yl-20-(24-dibenzothiophen-3-yl-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene (CID 130369549) is 12-dibenzofuran-3-yl-20-(24-dibenzothiophen-3-yl-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene.
What is the SMILES notation for 12-dibenzofuran-3-yl-20-(24-dibenzothiophen-3-yl-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene?
The canonical SMILES for 12-dibenzofuran-3-yl-20-(24-dibenzothiophen-3-yl-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene is c1ccc2cc3c(cc2c1)c1cc2oc4c(-c5ccc6c7c8ccccc8c8c9ccccc9oc8c7n(-c7ccc8c(c7)sc7ccccc78)c6c5)cccc4c2cc1n3-c1ccc2c(c1)oc1ccccc12.
What is the InChIKey of 12-dibenzofuran-3-yl-20-(24-dibenzothiophen-3-yl-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene?
The InChIKey is QSYGZKLGWUJVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H36N2O3S/c1-2-13-38-31-56-52(30-37(38)12-1)53-36-61-54(35-57(53)69(56)40-25-28-44-43-14-5-8-21-58(43)71-60(44)33-40)49-20-11-19-42(67(49)73-61)39-24-27-50-55(32-39)70(41-26-29-46-45-15-7-10-23-62(45)74-63(46)34-41)66-64(50)47-16-3-4-17-48(47)65-51-18-6-9-22-59(51)72-68(65)66/h1-36H.
What are the key properties of 12-dibenzofuran-3-yl-20-(24-dibenzothiophen-3-yl-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene?
12-dibenzofuran-3-yl-20-(24-dibenzothiophen-3-yl-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene has a molecular weight of 961.11 g/mol, XLogP of 19.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-dibenzofuran-3-yl-20-(24-dibenzothiophen-3-yl-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene is sourced from PubChem (CID 130369549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).