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

C76H39N11S3 — CID 130369672

IUPAC21-(12-pyrimidin-2-yl-22-thia-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-undecaen-20-yl)-24-(1,3,5-triazin-2-yl)-7-[9-(1,3,5-triazin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-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),19,21-undecaene
SMILESc1cnc(-n2c3cc4ccccc4cc3c3cc4sc5c(-c6ccc7c8c9ccccc9c9c%10cc(-c%11cccc%12c%13c%14sc%15ccccc%15c%14c%14ccccc%14c%13n(-c%13ncncn%13)c%11%12)ccc%10sc9c8n(-c8ncncn8)c7c6)cccc5c4cc32)nc1
InChIInChI=1S/C76H39N11S3/c1-2-13-41-32-59-54(30-40(41)12-1)55-35-63-56(34-60(55)85(59)74-79-28-11-29-80-74)50-21-10-20-45(71(50)90-63)43-24-26-51-58(33-43)86(75-81-36-77-37-82-75)70-64(51)46-14-3-4-15-47(46)66-57-31-42(25-27-62(57)89-73(66)70)44-19-9-22-53-67-69(87(68(44)53)76-83-38-78-39-84-76)49-17-6-5-16-48(49)65-52-18-7-8-23-61(52)88-72(65)67/h1-39H
InChIKeyYPQGWNQIWXOBST-UHFFFAOYSA-N
MW1202.43 g/mol
LogP20.04
Rot. Bonds5

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

21-(12-pyrimidin-2-yl-22-thia-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-undecaen-20-yl)-24-(1,3,5-triazin-2-yl)-7-[9-(1,3,5-triazin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-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),19,21-undecaene (PubChem CID 130369672) has the molecular formula C76H39N11S3 and a molecular weight of 1202.43 g/mol. Its IUPAC name is 21-(12-pyrimidin-2-yl-22-thia-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-undecaen-20-yl)-24-(1,3,5-triazin-2-yl)-7-[9-(1,3,5-triazin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-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),19,21-undecaene.

Molecular Properties

Compound Name21-(12-pyrimidin-2-yl-22-thia-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-undecaen-20-yl)-24-(1,3,5-triazin-2-yl)-7-[9-(1,3,5-triazin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-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),19,21-undecaene
PubChem CID130369672
Molecular FormulaC76H39N11S3
Molecular Weight1202.43 g/mol
Exact Mass1201.26
IUPAC Name21-(12-pyrimidin-2-yl-22-thia-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-undecaen-20-yl)-24-(1,3,5-triazin-2-yl)-7-[9-(1,3,5-triazin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-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),19,21-undecaene
SMILESc1cnc(-n2c3cc4ccccc4cc3c3cc4sc5c(-c6ccc7c8c9ccccc9c9c%10cc(-c%11cccc%12c%13c%14sc%15ccccc%15c%14c%14ccccc%14c%13n(-c%13ncncn%13)c%11%12)ccc%10sc9c8n(-c8ncncn8)c7c6)cccc5c4cc32)nc1
InChIInChI=1S/C76H39N11S3/c1-2-13-41-32-59-54(30-40(41)12-1)55-35-63-56(34-60(55)85(59)74-79-28-11-29-80-74)50-21-10-20-45(71(50)90-63)43-24-26-51-58(33-43)86(75-81-36-77-37-82-75)70-64(51)46-14-3-4-15-47(46)66-57-31-42(25-27-62(57)89-73(66)70)44-19-9-22-53-67-69(87(68(44)53)76-83-38-78-39-84-76)49-17-6-5-16-48(49)65-52-18-7-8-23-61(52)88-72(65)67/h1-39H
InChIKeyYPQGWNQIWXOBST-UHFFFAOYSA-N
XLogP20.04
TPSA117.91 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001202.43
LogP ≤ 520.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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

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Frequently Asked Questions

What is the IUPAC name of 21-(12-pyrimidin-2-yl-22-thia-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-undecaen-20-yl)-24-(1,3,5-triazin-2-yl)-7-[9-(1,3,5-triazin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-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),19,21-undecaene?
The IUPAC name of 21-(12-pyrimidin-2-yl-22-thia-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-undecaen-20-yl)-24-(1,3,5-triazin-2-yl)-7-[9-(1,3,5-triazin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-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),19,21-undecaene (CID 130369672) is 21-(12-pyrimidin-2-yl-22-thia-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-undecaen-20-yl)-24-(1,3,5-triazin-2-yl)-7-[9-(1,3,5-triazin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-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),19,21-undecaene.
What is the SMILES notation for 21-(12-pyrimidin-2-yl-22-thia-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-undecaen-20-yl)-24-(1,3,5-triazin-2-yl)-7-[9-(1,3,5-triazin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-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),19,21-undecaene?
The canonical SMILES for 21-(12-pyrimidin-2-yl-22-thia-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-undecaen-20-yl)-24-(1,3,5-triazin-2-yl)-7-[9-(1,3,5-triazin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-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),19,21-undecaene is c1cnc(-n2c3cc4ccccc4cc3c3cc4sc5c(-c6ccc7c8c9ccccc9c9c%10cc(-c%11cccc%12c%13c%14sc%15ccccc%15c%14c%14ccccc%14c%13n(-c%13ncncn%13)c%11%12)ccc%10sc9c8n(-c8ncncn8)c7c6)cccc5c4cc32)nc1.
What is the InChIKey of 21-(12-pyrimidin-2-yl-22-thia-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-undecaen-20-yl)-24-(1,3,5-triazin-2-yl)-7-[9-(1,3,5-triazin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-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),19,21-undecaene?
The InChIKey is YPQGWNQIWXOBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H39N11S3/c1-2-13-41-32-59-54(30-40(41)12-1)55-35-63-56(34-60(55)85(59)74-79-28-11-29-80-74)50-21-10-20-45(71(50)90-63)43-24-26-51-58(33-43)86(75-81-36-77-37-82-75)70-64(51)46-14-3-4-15-47(46)66-57-31-42(25-27-62(57)89-73(66)70)44-19-9-22-53-67-69(87(68(44)53)76-83-38-78-39-84-76)49-17-6-5-16-48(49)65-52-18-7-8-23-61(52)88-72(65)67/h1-39H.
What are the key properties of 21-(12-pyrimidin-2-yl-22-thia-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-undecaen-20-yl)-24-(1,3,5-triazin-2-yl)-7-[9-(1,3,5-triazin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-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),19,21-undecaene?
21-(12-pyrimidin-2-yl-22-thia-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-undecaen-20-yl)-24-(1,3,5-triazin-2-yl)-7-[9-(1,3,5-triazin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-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),19,21-undecaene has a molecular weight of 1202.43 g/mol, XLogP of 20.04, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(12-pyrimidin-2-yl-22-thia-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-undecaen-20-yl)-24-(1,3,5-triazin-2-yl)-7-[9-(1,3,5-triazin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-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),19,21-undecaene is sourced from PubChem (CID 130369672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).