2-[9,10,12,21,22,23,24-heptakis([1,3]thiazolo[4,5-b]pyridin-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-[1,3]thiazolo[4,5-b]pyridine

C70H30N18S8 — CID 58978768

IUPAC2-[9,10,12,21,22,23,24-heptakis([1,3]thiazolo[4,5-b]pyridin-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-[1,3]thiazolo[4,5-b]pyridine
SMILESc1cnc2c(c1)-c1c(-c3nc4ncccc4s3)c(-c3nc4ncccc4s3)c(-c3nc4ncccc4s3)c(-c3nc4ncccc4s3)c1-c1ncccc1-c1c(-c3nc4ncccc4s3)c(-c3nc4ncccc4s3)c(-c3nc4ncccc4s3)c(-c3nc4ncccc4s3)c1-2
InChIInChI=1S/C70H30N18S8/c1-11-31-41-43(47(65-83-57-35(91-65)15-5-25-75-57)51(69-87-61-39(95-69)19-9-29-79-61)49(67-85-59-37(93-67)17-7-27-77-59)45(41)63-81-55-33(89-63)13-3-23-73-55)54-32(12-2-22-72-54)42-44(53(31)71-21-1)48(66-84-58-36(92-66)16-6-26-76-58)52(70-88-62-40(96-70)20-10-30-80-62)50(68-86-60-38(94-68)18-8-28-78-60)46(42)64-82-56-34(90-64)14-4-24-74-56/h1-30H/b41-31+,42-32+,53-44-,54-43-
InChIKeySJLKGDAFHPJCLD-GXOFGSGDSA-N
MW1379.67 g/mol
LogP18.83
Rot. Bonds8

About 2-[9,10,12,21,22,23,24-heptakis([1,3]thiazolo[4,5-b]pyridin-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-[1,3]thiazolo[4,5-b]pyridine

2-[9,10,12,21,22,23,24-heptakis([1,3]thiazolo[4,5-b]pyridin-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-[1,3]thiazolo[4,5-b]pyridine (PubChem CID 58978768) has the molecular formula C70H30N18S8 and a molecular weight of 1379.67 g/mol. Its IUPAC name is 2-[9,10,12,21,22,23,24-heptakis([1,3]thiazolo[4,5-b]pyridin-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-[1,3]thiazolo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[9,10,12,21,22,23,24-heptakis([1,3]thiazolo[4,5-b]pyridin-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-[1,3]thiazolo[4,5-b]pyridine
PubChem CID58978768
Molecular FormulaC70H30N18S8
Molecular Weight1379.67 g/mol
Exact Mass1378.07
IUPAC Name2-[9,10,12,21,22,23,24-heptakis([1,3]thiazolo[4,5-b]pyridin-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-[1,3]thiazolo[4,5-b]pyridine
SMILESc1cnc2c(c1)-c1c(-c3nc4ncccc4s3)c(-c3nc4ncccc4s3)c(-c3nc4ncccc4s3)c(-c3nc4ncccc4s3)c1-c1ncccc1-c1c(-c3nc4ncccc4s3)c(-c3nc4ncccc4s3)c(-c3nc4ncccc4s3)c(-c3nc4ncccc4s3)c1-2
InChIInChI=1S/C70H30N18S8/c1-11-31-41-43(47(65-83-57-35(91-65)15-5-25-75-57)51(69-87-61-39(95-69)19-9-29-79-61)49(67-85-59-37(93-67)17-7-27-77-59)45(41)63-81-55-33(89-63)13-3-23-73-55)54-32(12-2-22-72-54)42-44(53(31)71-21-1)48(66-84-58-36(92-66)16-6-26-76-58)52(70-88-62-40(96-70)20-10-30-80-62)50(68-86-60-38(94-68)18-8-28-78-60)46(42)64-82-56-34(90-64)14-4-24-74-56/h1-30H/b41-31+,42-32+,53-44-,54-43-
InChIKeySJLKGDAFHPJCLD-GXOFGSGDSA-N
XLogP18.83
TPSA232.02 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001379.67
LogP ≤ 518.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Analyze 2-[9,10,12,21,22,23,24-heptakis([1,3]thiazolo[4,5-b]pyridin-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-[1,3]thiazolo[4,5-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9,10,12,21,22,23,24-heptakis([1,3]thiazolo[4,5-b]pyridin-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-[1,3]thiazolo[4,5-b]pyridine?
The IUPAC name of 2-[9,10,12,21,22,23,24-heptakis([1,3]thiazolo[4,5-b]pyridin-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-[1,3]thiazolo[4,5-b]pyridine (CID 58978768) is 2-[9,10,12,21,22,23,24-heptakis([1,3]thiazolo[4,5-b]pyridin-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-[1,3]thiazolo[4,5-b]pyridine.
What is the SMILES notation for 2-[9,10,12,21,22,23,24-heptakis([1,3]thiazolo[4,5-b]pyridin-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-[1,3]thiazolo[4,5-b]pyridine?
The canonical SMILES for 2-[9,10,12,21,22,23,24-heptakis([1,3]thiazolo[4,5-b]pyridin-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-[1,3]thiazolo[4,5-b]pyridine is c1cnc2c(c1)-c1c(-c3nc4ncccc4s3)c(-c3nc4ncccc4s3)c(-c3nc4ncccc4s3)c(-c3nc4ncccc4s3)c1-c1ncccc1-c1c(-c3nc4ncccc4s3)c(-c3nc4ncccc4s3)c(-c3nc4ncccc4s3)c(-c3nc4ncccc4s3)c1-2.
What is the InChIKey of 2-[9,10,12,21,22,23,24-heptakis([1,3]thiazolo[4,5-b]pyridin-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-[1,3]thiazolo[4,5-b]pyridine?
The InChIKey is SJLKGDAFHPJCLD-GXOFGSGDSA-N. The full InChI is InChI=1S/C70H30N18S8/c1-11-31-41-43(47(65-83-57-35(91-65)15-5-25-75-57)51(69-87-61-39(95-69)19-9-29-79-61)49(67-85-59-37(93-67)17-7-27-77-59)45(41)63-81-55-33(89-63)13-3-23-73-55)54-32(12-2-22-72-54)42-44(53(31)71-21-1)48(66-84-58-36(92-66)16-6-26-76-58)52(70-88-62-40(96-70)20-10-30-80-62)50(68-86-60-38(94-68)18-8-28-78-60)46(42)64-82-56-34(90-64)14-4-24-74-56/h1-30H/b41-31+,42-32+,53-44-,54-43-.
What are the key properties of 2-[9,10,12,21,22,23,24-heptakis([1,3]thiazolo[4,5-b]pyridin-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-[1,3]thiazolo[4,5-b]pyridine?
2-[9,10,12,21,22,23,24-heptakis([1,3]thiazolo[4,5-b]pyridin-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-[1,3]thiazolo[4,5-b]pyridine has a molecular weight of 1379.67 g/mol, XLogP of 18.83, 8 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,10,12,21,22,23,24-heptakis([1,3]thiazolo[4,5-b]pyridin-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-[1,3]thiazolo[4,5-b]pyridine is sourced from PubChem (CID 58978768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).