9-pyrimidin-2-yl-20-(12-pyrimidin-2-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)-7-(24-pyrimidin-2-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-7-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(23),19,21-undecaene

C78H41N9S3 — CID 130369706

IUPAC9-pyrimidin-2-yl-20-(12-pyrimidin-2-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)-7-(24-pyrimidin-2-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-7-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(23),19,21-undecaene
SMILESc1cnc(-n2c3ccc4c(-c5ccc6sc7c(c6c5)c5ccccc5c5c7c6cccc(-c7ccc8sc9c(c8c7)c7ccccc7c7c8ccccc8n(-c8ncccn8)c97)c6n5-c5ncccn5)cccc4c3c3ccc4c5ccccc5sc4c32)nc1
InChIInChI=1S/C78H41N9S3/c1-2-16-50-49(15-1)65-54-19-5-7-24-59(54)85(76-79-34-11-35-80-76)72(65)75-67(50)58-41-43(27-33-63(58)90-75)45-21-10-23-55-68-70(87(69(45)55)78-83-38-13-39-84-78)52-18-4-3-17-51(52)66-57-40-42(26-32-62(57)89-74(66)68)44-20-9-22-48-46(44)30-31-60-64(48)56-29-28-53-47-14-6-8-25-61(47)88-73(53)71(56)86(60)77-81-36-12-37-82-77/h1-41H
InChIKeyMCFCSPMUUATSCQ-UHFFFAOYSA-N
MW1200.45 g/mol
LogP21.25
Rot. Bonds5

About 9-pyrimidin-2-yl-20-(12-pyrimidin-2-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)-7-(24-pyrimidin-2-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-7-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(23),19,21-undecaene

9-pyrimidin-2-yl-20-(12-pyrimidin-2-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)-7-(24-pyrimidin-2-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-7-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(23),19,21-undecaene (PubChem CID 130369706) has the molecular formula C78H41N9S3 and a molecular weight of 1200.45 g/mol. Its IUPAC name is 9-pyrimidin-2-yl-20-(12-pyrimidin-2-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)-7-(24-pyrimidin-2-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-7-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(23),19,21-undecaene.

Molecular Properties

Compound Name9-pyrimidin-2-yl-20-(12-pyrimidin-2-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)-7-(24-pyrimidin-2-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-7-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(23),19,21-undecaene
PubChem CID130369706
Molecular FormulaC78H41N9S3
Molecular Weight1200.45 g/mol
Exact Mass1199.26
IUPAC Name9-pyrimidin-2-yl-20-(12-pyrimidin-2-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)-7-(24-pyrimidin-2-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-7-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(23),19,21-undecaene
SMILESc1cnc(-n2c3ccc4c(-c5ccc6sc7c(c6c5)c5ccccc5c5c7c6cccc(-c7ccc8sc9c(c8c7)c7ccccc7c7c8ccccc8n(-c8ncccn8)c97)c6n5-c5ncccn5)cccc4c3c3ccc4c5ccccc5sc4c32)nc1
InChIInChI=1S/C78H41N9S3/c1-2-16-50-49(15-1)65-54-19-5-7-24-59(54)85(76-79-34-11-35-80-76)72(65)75-67(50)58-41-43(27-33-63(58)90-75)45-21-10-23-55-68-70(87(69(45)55)78-83-38-13-39-84-78)52-18-4-3-17-51(52)66-57-40-42(26-32-62(57)89-74(66)68)44-20-9-22-48-46(44)30-31-60-64(48)56-29-28-53-47-14-6-8-25-61(47)88-73(53)71(56)86(60)77-81-36-12-37-82-77/h1-41H
InChIKeyMCFCSPMUUATSCQ-UHFFFAOYSA-N
XLogP21.25
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001200.45
LogP ≤ 521.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 9-pyrimidin-2-yl-20-(12-pyrimidin-2-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)-7-(24-pyrimidin-2-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-7-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(23),19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-pyrimidin-2-yl-20-(12-pyrimidin-2-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)-7-(24-pyrimidin-2-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-7-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(23),19,21-undecaene?
The IUPAC name of 9-pyrimidin-2-yl-20-(12-pyrimidin-2-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)-7-(24-pyrimidin-2-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-7-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(23),19,21-undecaene (CID 130369706) is 9-pyrimidin-2-yl-20-(12-pyrimidin-2-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)-7-(24-pyrimidin-2-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-7-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(23),19,21-undecaene.
What is the SMILES notation for 9-pyrimidin-2-yl-20-(12-pyrimidin-2-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)-7-(24-pyrimidin-2-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-7-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(23),19,21-undecaene?
The canonical SMILES for 9-pyrimidin-2-yl-20-(12-pyrimidin-2-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)-7-(24-pyrimidin-2-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-7-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(23),19,21-undecaene is c1cnc(-n2c3ccc4c(-c5ccc6sc7c(c6c5)c5ccccc5c5c7c6cccc(-c7ccc8sc9c(c8c7)c7ccccc7c7c8ccccc8n(-c8ncccn8)c97)c6n5-c5ncccn5)cccc4c3c3ccc4c5ccccc5sc4c32)nc1.
What is the InChIKey of 9-pyrimidin-2-yl-20-(12-pyrimidin-2-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)-7-(24-pyrimidin-2-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-7-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(23),19,21-undecaene?
The InChIKey is MCFCSPMUUATSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H41N9S3/c1-2-16-50-49(15-1)65-54-19-5-7-24-59(54)85(76-79-34-11-35-80-76)72(65)75-67(50)58-41-43(27-33-63(58)90-75)45-21-10-23-55-68-70(87(69(45)55)78-83-38-13-39-84-78)52-18-4-3-17-51(52)66-57-40-42(26-32-62(57)89-74(66)68)44-20-9-22-48-46(44)30-31-60-64(48)56-29-28-53-47-14-6-8-25-61(47)88-73(53)71(56)86(60)77-81-36-12-37-82-77/h1-41H.
What are the key properties of 9-pyrimidin-2-yl-20-(12-pyrimidin-2-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)-7-(24-pyrimidin-2-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-7-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(23),19,21-undecaene?
9-pyrimidin-2-yl-20-(12-pyrimidin-2-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)-7-(24-pyrimidin-2-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-7-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(23),19,21-undecaene has a molecular weight of 1200.45 g/mol, XLogP of 21.25, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-pyrimidin-2-yl-20-(12-pyrimidin-2-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)-7-(24-pyrimidin-2-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-7-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(23),19,21-undecaene is sourced from PubChem (CID 130369706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).