2,8-bis[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-[1]benzothiolo[2,3-b]pyrazine;2,8-bis(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine

C116H66N6S4 — CID 159768794

IUPAC2,8-bis[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-[1]benzothiolo[2,3-b]pyrazine;2,8-bis(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1cc(-c2ccc3sc4ncc(-c5cccc(-c6cc7ccccc7c7c6sc6ccccc67)c5)nc4c3c2)cc(-c2cc3ccccc3c3c2sc2ccccc23)c1.c1cc(-c2ccc3sc4ncc(-c5cccc(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)c5)nc4c3c2)cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1
InChIInChI=1S/C62H36N4S.C54H30N2S3/c1-5-19-46-37(11-1)23-28-52-57(46)58-47-20-6-2-12-38(47)24-29-53(58)65(52)44-17-9-15-41(33-44)42-27-32-56-50(35-42)61-62(67-56)63-36-51(64-61)43-16-10-18-45(34-43)66-54-30-25-39-13-3-7-21-48(39)59(54)60-49-22-8-4-14-40(49)26-31-55(60)66;1-3-17-38-35(11-1)28-42(52-49(38)40-19-5-7-21-46(40)57-52)33-14-9-13-31(25-33)32-23-24-48-44(27-32)51-54(59-48)55-30-45(56-51)37-16-10-15-34(26-37)43-29-36-12-2-4-18-39(36)50-41-20-6-8-22-47(41)58-53(43)50/h1-36H;1-30H
InChIKeyNFVRGUCUPGRMIG-UHFFFAOYSA-N
MW1672.11 g/mol
LogP33.54
Rot. Bonds8

About 2,8-bis[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-[1]benzothiolo[2,3-b]pyrazine;2,8-bis(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine

2,8-bis[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-[1]benzothiolo[2,3-b]pyrazine;2,8-bis(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 159768794) has the molecular formula C116H66N6S4 and a molecular weight of 1672.11 g/mol. Its IUPAC name is 2,8-bis[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-[1]benzothiolo[2,3-b]pyrazine;2,8-bis(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2,8-bis[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-[1]benzothiolo[2,3-b]pyrazine;2,8-bis(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
PubChem CID159768794
Molecular FormulaC116H66N6S4
Molecular Weight1672.11 g/mol
Exact Mass1670.42
IUPAC Name2,8-bis[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-[1]benzothiolo[2,3-b]pyrazine;2,8-bis(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1cc(-c2ccc3sc4ncc(-c5cccc(-c6cc7ccccc7c7c6sc6ccccc67)c5)nc4c3c2)cc(-c2cc3ccccc3c3c2sc2ccccc23)c1.c1cc(-c2ccc3sc4ncc(-c5cccc(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)c5)nc4c3c2)cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1
InChIInChI=1S/C62H36N4S.C54H30N2S3/c1-5-19-46-37(11-1)23-28-52-57(46)58-47-20-6-2-12-38(47)24-29-53(58)65(52)44-17-9-15-41(33-44)42-27-32-56-50(35-42)61-62(67-56)63-36-51(64-61)43-16-10-18-45(34-43)66-54-30-25-39-13-3-7-21-48(39)59(54)60-49-22-8-4-14-40(49)26-31-55(60)66;1-3-17-38-35(11-1)28-42(52-49(38)40-19-5-7-21-46(40)57-52)33-14-9-13-31(25-33)32-23-24-48-44(27-32)51-54(59-48)55-30-45(56-51)37-16-10-15-34(26-37)43-29-36-12-2-4-18-39(36)50-41-20-6-8-22-47(41)58-53(43)50/h1-36H;1-30H
InChIKeyNFVRGUCUPGRMIG-UHFFFAOYSA-N
XLogP33.54
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001672.11
LogP ≤ 533.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2,8-bis[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-[1]benzothiolo[2,3-b]pyrazine;2,8-bis(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine with MolForge

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Related Compounds

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N-[4-[5-(5-fluoro-3-pyridinyl)-11-phenylindolo[3,2-b]carbazol-2-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
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22-[7-(3,5-Difluorophenyl)quinolin-3-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
CID 90250088
22-[6-(3,5-Difluorophenyl)-3-pyridinyl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
CID 90250090
20-[9-[4-(Trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 123703510
29-([1]benzothiolo[3,2-b]pyridin-8-yl)-7-N,21-N-bis(2,4-difluorophenyl)-7-N,21-N-diphenyl-3,17-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26-tridecaene-7,21-diamine
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CID 130452557
32-[4-[2-(4-Fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-3-thia-32-azaoctacyclo[19.11.0.02,14.04,13.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),4(13),5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene
CID 132080958
32-[4-[2-(4-Fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-8-yl]phenyl]-3-thia-32-azaoctacyclo[19.11.0.02,14.04,13.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),4(13),5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene
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32-[4-[2-(4-Fluorocyclohexa-2,4-dien-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-3-thia-32-azaoctacyclo[19.11.0.02,14.04,13.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),4(13),5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene
CID 134549963
(Z)-N-[(20-fluoro-7-isoquinolin-5-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19-decaen-24-yl)methyl]-1-[3-(methylideneamino)-1-benzothiophen-2-yl]-1-phenylmethanimine
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Frequently Asked Questions

What is the IUPAC name of 2,8-bis[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-[1]benzothiolo[2,3-b]pyrazine;2,8-bis(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The IUPAC name of 2,8-bis[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-[1]benzothiolo[2,3-b]pyrazine;2,8-bis(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine (CID 159768794) is 2,8-bis[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-[1]benzothiolo[2,3-b]pyrazine;2,8-bis(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine.
What is the SMILES notation for 2,8-bis[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-[1]benzothiolo[2,3-b]pyrazine;2,8-bis(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The canonical SMILES for 2,8-bis[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-[1]benzothiolo[2,3-b]pyrazine;2,8-bis(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine is c1cc(-c2ccc3sc4ncc(-c5cccc(-c6cc7ccccc7c7c6sc6ccccc67)c5)nc4c3c2)cc(-c2cc3ccccc3c3c2sc2ccccc23)c1.c1cc(-c2ccc3sc4ncc(-c5cccc(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)c5)nc4c3c2)cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1.
What is the InChIKey of 2,8-bis[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-[1]benzothiolo[2,3-b]pyrazine;2,8-bis(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The InChIKey is NFVRGUCUPGRMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N4S.C54H30N2S3/c1-5-19-46-37(11-1)23-28-52-57(46)58-47-20-6-2-12-38(47)24-29-53(58)65(52)44-17-9-15-41(33-44)42-27-32-56-50(35-42)61-62(67-56)63-36-51(64-61)43-16-10-18-45(34-43)66-54-30-25-39-13-3-7-21-48(39)59(54)60-49-22-8-4-14-40(49)26-31-55(60)66;1-3-17-38-35(11-1)28-42(52-49(38)40-19-5-7-21-46(40)57-52)33-14-9-13-31(25-33)32-23-24-48-44(27-32)51-54(59-48)55-30-45(56-51)37-16-10-15-34(26-37)43-29-36-12-2-4-18-39(36)50-41-20-6-8-22-47(41)58-53(43)50/h1-36H;1-30H.
What are the key properties of 2,8-bis[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-[1]benzothiolo[2,3-b]pyrazine;2,8-bis(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
2,8-bis[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-[1]benzothiolo[2,3-b]pyrazine;2,8-bis(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 1672.11 g/mol, XLogP of 33.54, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-[1]benzothiolo[2,3-b]pyrazine;2,8-bis(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 159768794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).