9-isoquinolin-6-yl-20-(12-isoquinolin-6-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-7-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene

C62H34N4S2 — CID 130369660

IUPAC9-isoquinolin-6-yl-20-(12-isoquinolin-6-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-7-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene
SMILESc1ccc2c(c1)sc1c2ccc2c3c4cccc(-c5ccc6sc7c(c6c5)c5ccccc5c5c7c6ccccc6n5-c5ccc6cnccc6c5)c4ccc3n(-c3ccc4cnccc4c3)c21
InChIInChI=1S/C62H34N4S2/c1-2-10-47-46(9-1)57-51-32-37(18-25-55(51)68-62(57)58-49-11-3-5-14-52(49)65(59(47)58)40-19-16-38-33-63-28-26-35(38)30-40)42-12-7-13-45-43(42)23-24-53-56(45)50-22-21-48-44-8-4-6-15-54(44)67-61(48)60(50)66(53)41-20-17-39-34-64-29-27-36(39)31-41/h1-34H
InChIKeyWEPQZNSXAANCRZ-UHFFFAOYSA-N
MW899.12 g/mol
LogP17.69
Rot. Bonds3

About 9-isoquinolin-6-yl-20-(12-isoquinolin-6-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-7-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene

9-isoquinolin-6-yl-20-(12-isoquinolin-6-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-7-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene (PubChem CID 130369660) has the molecular formula C62H34N4S2 and a molecular weight of 899.12 g/mol. Its IUPAC name is 9-isoquinolin-6-yl-20-(12-isoquinolin-6-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-7-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene.

Molecular Properties

Compound Name9-isoquinolin-6-yl-20-(12-isoquinolin-6-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-7-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene
PubChem CID130369660
Molecular FormulaC62H34N4S2
Molecular Weight899.12 g/mol
Exact Mass898.22
IUPAC Name9-isoquinolin-6-yl-20-(12-isoquinolin-6-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-7-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene
SMILESc1ccc2c(c1)sc1c2ccc2c3c4cccc(-c5ccc6sc7c(c6c5)c5ccccc5c5c7c6ccccc6n5-c5ccc6cnccc6c5)c4ccc3n(-c3ccc4cnccc4c3)c21
InChIInChI=1S/C62H34N4S2/c1-2-10-47-46(9-1)57-51-32-37(18-25-55(51)68-62(57)58-49-11-3-5-14-52(49)65(59(47)58)40-19-16-38-33-63-28-26-35(38)30-40)42-12-7-13-45-43(42)23-24-53-56(45)50-22-21-48-44-8-4-6-15-54(44)67-61(48)60(50)66(53)41-20-17-39-34-64-29-27-36(39)31-41/h1-34H
InChIKeyWEPQZNSXAANCRZ-UHFFFAOYSA-N
XLogP17.69
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.12
LogP ≤ 517.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-isoquinolin-6-yl-20-(12-isoquinolin-6-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-7-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-isoquinolin-6-yl-20-(12-isoquinolin-6-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-7-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene?
The IUPAC name of 9-isoquinolin-6-yl-20-(12-isoquinolin-6-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-7-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene (CID 130369660) is 9-isoquinolin-6-yl-20-(12-isoquinolin-6-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-7-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene.
What is the SMILES notation for 9-isoquinolin-6-yl-20-(12-isoquinolin-6-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-7-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene?
The canonical SMILES for 9-isoquinolin-6-yl-20-(12-isoquinolin-6-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-7-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene is c1ccc2c(c1)sc1c2ccc2c3c4cccc(-c5ccc6sc7c(c6c5)c5ccccc5c5c7c6ccccc6n5-c5ccc6cnccc6c5)c4ccc3n(-c3ccc4cnccc4c3)c21.
What is the InChIKey of 9-isoquinolin-6-yl-20-(12-isoquinolin-6-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-7-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene?
The InChIKey is WEPQZNSXAANCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H34N4S2/c1-2-10-47-46(9-1)57-51-32-37(18-25-55(51)68-62(57)58-49-11-3-5-14-52(49)65(59(47)58)40-19-16-38-33-63-28-26-35(38)30-40)42-12-7-13-45-43(42)23-24-53-56(45)50-22-21-48-44-8-4-6-15-54(44)67-61(48)60(50)66(53)41-20-17-39-34-64-29-27-36(39)31-41/h1-34H.
What are the key properties of 9-isoquinolin-6-yl-20-(12-isoquinolin-6-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-7-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene?
9-isoquinolin-6-yl-20-(12-isoquinolin-6-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-7-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene has a molecular weight of 899.12 g/mol, XLogP of 17.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-isoquinolin-6-yl-20-(12-isoquinolin-6-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-7-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene is sourced from PubChem (CID 130369660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).