9-[5-(2-pyridin-2-yl-6-pyridin-3-yl-4-pyridinyl)-2-pyridinyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene

C42H25N5S — CID 122466165

IUPAC9-[5-(2-pyridin-2-yl-6-pyridin-3-yl-4-pyridinyl)-2-pyridinyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
SMILESc1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5c6c(ccc54)sc4c5ccccc5ccc46)nc3)cc(-c3cccnc3)n2)nc1
InChIInChI=1S/C42H25N5S/c1-2-10-30-26(8-1)14-16-32-41-38(48-42(30)32)18-17-37-40(41)31-11-3-4-13-36(31)47(37)39-19-15-27(25-45-39)29-22-34(28-9-7-20-43-24-28)46-35(23-29)33-12-5-6-21-44-33/h1-25H
InChIKeyCDCQMZCGMCKWCA-UHFFFAOYSA-N
MW631.76 g/mol
LogP10.89
Rot. Bonds4

About 9-[5-(2-pyridin-2-yl-6-pyridin-3-yl-4-pyridinyl)-2-pyridinyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene

9-[5-(2-pyridin-2-yl-6-pyridin-3-yl-4-pyridinyl)-2-pyridinyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene (PubChem CID 122466165) has the molecular formula C42H25N5S and a molecular weight of 631.76 g/mol. Its IUPAC name is 9-[5-(2-pyridin-2-yl-6-pyridin-3-yl-4-pyridinyl)-2-pyridinyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene.

Molecular Properties

Compound Name9-[5-(2-pyridin-2-yl-6-pyridin-3-yl-4-pyridinyl)-2-pyridinyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
PubChem CID122466165
Molecular FormulaC42H25N5S
Molecular Weight631.76 g/mol
Exact Mass631.18
IUPAC Name9-[5-(2-pyridin-2-yl-6-pyridin-3-yl-4-pyridinyl)-2-pyridinyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
SMILESc1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5c6c(ccc54)sc4c5ccccc5ccc46)nc3)cc(-c3cccnc3)n2)nc1
InChIInChI=1S/C42H25N5S/c1-2-10-30-26(8-1)14-16-32-41-38(48-42(30)32)18-17-37-40(41)31-11-3-4-13-36(31)47(37)39-19-15-27(25-45-39)29-22-34(28-9-7-20-43-24-28)46-35(23-29)33-12-5-6-21-44-33/h1-25H
InChIKeyCDCQMZCGMCKWCA-UHFFFAOYSA-N
XLogP10.89
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[5-(2-pyridin-2-yl-6-pyridin-3-yl-4-pyridinyl)-2-pyridinyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[5-(2-pyridin-2-yl-6-pyridin-3-yl-4-pyridinyl)-2-pyridinyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?
The IUPAC name of 9-[5-(2-pyridin-2-yl-6-pyridin-3-yl-4-pyridinyl)-2-pyridinyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene (CID 122466165) is 9-[5-(2-pyridin-2-yl-6-pyridin-3-yl-4-pyridinyl)-2-pyridinyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene.
What is the SMILES notation for 9-[5-(2-pyridin-2-yl-6-pyridin-3-yl-4-pyridinyl)-2-pyridinyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?
The canonical SMILES for 9-[5-(2-pyridin-2-yl-6-pyridin-3-yl-4-pyridinyl)-2-pyridinyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene is c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5c6c(ccc54)sc4c5ccccc5ccc46)nc3)cc(-c3cccnc3)n2)nc1.
What is the InChIKey of 9-[5-(2-pyridin-2-yl-6-pyridin-3-yl-4-pyridinyl)-2-pyridinyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?
The InChIKey is CDCQMZCGMCKWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N5S/c1-2-10-30-26(8-1)14-16-32-41-38(48-42(30)32)18-17-37-40(41)31-11-3-4-13-36(31)47(37)39-19-15-27(25-45-39)29-22-34(28-9-7-20-43-24-28)46-35(23-29)33-12-5-6-21-44-33/h1-25H.
What are the key properties of 9-[5-(2-pyridin-2-yl-6-pyridin-3-yl-4-pyridinyl)-2-pyridinyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?
9-[5-(2-pyridin-2-yl-6-pyridin-3-yl-4-pyridinyl)-2-pyridinyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene has a molecular weight of 631.76 g/mol, XLogP of 10.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(2-pyridin-2-yl-6-pyridin-3-yl-4-pyridinyl)-2-pyridinyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene is sourced from PubChem (CID 122466165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).