3-(3-chlorobenzo[h]quinoxalin-2-yl)-7-[3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-23-yl]-22-dibenzothiophen-3-yl-19-methyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),21,23,25-dodecaene

C87H46Cl2N6O2S2 — CID 134549922

IUPAC3-(3-chlorobenzo[h]quinoxalin-2-yl)-7-[3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-23-yl]-22-dibenzothiophen-3-yl-19-methyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),21,23,25-dodecaene
SMILESCC1c2c(oc3c2c2ccccc2c2c4cc(-c5ccc6cc7c(cc6c5)oc5c7c6ccccc6c6c7ccccc7n(-c7nc8c(nc7Cl)sc7ccccc78)c56)ccc4n(-c4nc5c(ccc6ccccc65)nc4Cl)c32)C=C2C=CC(c3ccc4c(c3)sc3ccccc34)=CC21
InChIInChI=1S/C87H46Cl2N6O2S2/c1-43-61-37-46(49-30-33-54-53-16-9-12-24-69(53)98-71(54)42-49)28-29-50(61)40-68-72(43)76-58-20-7-5-18-56(58)74-62-38-47(32-35-66(62)95(80(74)82(76)97-68)85-83(88)90-64-34-31-44-14-2-3-15-52(44)77(64)91-85)45-26-27-48-39-63-67(41-51(48)36-45)96-81-75(63)57-19-6-4-17-55(57)73-59-21-8-11-23-65(59)94(79(73)81)86-84(89)93-87-78(92-86)60-22-10-13-25-70(60)99-87/h2-43,61H,1H3
InChIKeyHFGKCXBETMJDGF-UHFFFAOYSA-N
MW1342.40 g/mol
LogP25.35
Rot. Bonds4

About 3-(3-chlorobenzo[h]quinoxalin-2-yl)-7-[3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-23-yl]-22-dibenzothiophen-3-yl-19-methyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),21,23,25-dodecaene

3-(3-chlorobenzo[h]quinoxalin-2-yl)-7-[3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-23-yl]-22-dibenzothiophen-3-yl-19-methyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),21,23,25-dodecaene (PubChem CID 134549922) has the molecular formula C87H46Cl2N6O2S2 and a molecular weight of 1342.40 g/mol. Its IUPAC name is 3-(3-chlorobenzo[h]quinoxalin-2-yl)-7-[3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-23-yl]-22-dibenzothiophen-3-yl-19-methyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),21,23,25-dodecaene.

Molecular Properties

Compound Name3-(3-chlorobenzo[h]quinoxalin-2-yl)-7-[3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-23-yl]-22-dibenzothiophen-3-yl-19-methyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),21,23,25-dodecaene
PubChem CID134549922
Molecular FormulaC87H46Cl2N6O2S2
Molecular Weight1342.40 g/mol
Exact Mass1340.25
IUPAC Name3-(3-chlorobenzo[h]quinoxalin-2-yl)-7-[3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-23-yl]-22-dibenzothiophen-3-yl-19-methyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),21,23,25-dodecaene
SMILESCC1c2c(oc3c2c2ccccc2c2c4cc(-c5ccc6cc7c(cc6c5)oc5c7c6ccccc6c6c7ccccc7n(-c7nc8c(nc7Cl)sc7ccccc78)c56)ccc4n(-c4nc5c(ccc6ccccc65)nc4Cl)c32)C=C2C=CC(c3ccc4c(c3)sc3ccccc34)=CC21
InChIInChI=1S/C87H46Cl2N6O2S2/c1-43-61-37-46(49-30-33-54-53-16-9-12-24-69(53)98-71(54)42-49)28-29-50(61)40-68-72(43)76-58-20-7-5-18-56(58)74-62-38-47(32-35-66(62)95(80(74)82(76)97-68)85-83(88)90-64-34-31-44-14-2-3-15-52(44)77(64)91-85)45-26-27-48-39-63-67(41-51(48)36-45)96-81-75(63)57-19-6-4-17-55(57)73-59-21-8-11-23-65(59)94(79(73)81)86-84(89)93-87-78(92-86)60-22-10-13-25-70(60)99-87/h2-43,61H,1H3
InChIKeyHFGKCXBETMJDGF-UHFFFAOYSA-N
XLogP25.35
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001342.40
LogP ≤ 525.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-(3-chlorobenzo[h]quinoxalin-2-yl)-7-[3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-23-yl]-22-dibenzothiophen-3-yl-19-methyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),21,23,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorobenzo[h]quinoxalin-2-yl)-7-[3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-23-yl]-22-dibenzothiophen-3-yl-19-methyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),21,23,25-dodecaene?
The IUPAC name of 3-(3-chlorobenzo[h]quinoxalin-2-yl)-7-[3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-23-yl]-22-dibenzothiophen-3-yl-19-methyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),21,23,25-dodecaene (CID 134549922) is 3-(3-chlorobenzo[h]quinoxalin-2-yl)-7-[3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-23-yl]-22-dibenzothiophen-3-yl-19-methyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),21,23,25-dodecaene.
What is the SMILES notation for 3-(3-chlorobenzo[h]quinoxalin-2-yl)-7-[3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-23-yl]-22-dibenzothiophen-3-yl-19-methyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),21,23,25-dodecaene?
The canonical SMILES for 3-(3-chlorobenzo[h]quinoxalin-2-yl)-7-[3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-23-yl]-22-dibenzothiophen-3-yl-19-methyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),21,23,25-dodecaene is CC1c2c(oc3c2c2ccccc2c2c4cc(-c5ccc6cc7c(cc6c5)oc5c7c6ccccc6c6c7ccccc7n(-c7nc8c(nc7Cl)sc7ccccc78)c56)ccc4n(-c4nc5c(ccc6ccccc65)nc4Cl)c32)C=C2C=CC(c3ccc4c(c3)sc3ccccc34)=CC21.
What is the InChIKey of 3-(3-chlorobenzo[h]quinoxalin-2-yl)-7-[3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-23-yl]-22-dibenzothiophen-3-yl-19-methyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),21,23,25-dodecaene?
The InChIKey is HFGKCXBETMJDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H46Cl2N6O2S2/c1-43-61-37-46(49-30-33-54-53-16-9-12-24-69(53)98-71(54)42-49)28-29-50(61)40-68-72(43)76-58-20-7-5-18-56(58)74-62-38-47(32-35-66(62)95(80(74)82(76)97-68)85-83(88)90-64-34-31-44-14-2-3-15-52(44)77(64)91-85)45-26-27-48-39-63-67(41-51(48)36-45)96-81-75(63)57-19-6-4-17-55(57)73-59-21-8-11-23-65(59)94(79(73)81)86-84(89)93-87-78(92-86)60-22-10-13-25-70(60)99-87/h2-43,61H,1H3.
What are the key properties of 3-(3-chlorobenzo[h]quinoxalin-2-yl)-7-[3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-23-yl]-22-dibenzothiophen-3-yl-19-methyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),21,23,25-dodecaene?
3-(3-chlorobenzo[h]quinoxalin-2-yl)-7-[3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-23-yl]-22-dibenzothiophen-3-yl-19-methyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),21,23,25-dodecaene has a molecular weight of 1342.40 g/mol, XLogP of 25.35, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorobenzo[h]quinoxalin-2-yl)-7-[3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-23-yl]-22-dibenzothiophen-3-yl-19-methyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),21,23,25-dodecaene is sourced from PubChem (CID 134549922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).