25-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene

C36H20N6S — CID 145067266

IUPAC25-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
SMILESc1cncc(-c2nc(-c3cccnc3)nc(-c3nc4ccccc4c4c5ccccc5c5c6ccccc6sc5c34)n2)c1
InChIInChI=1S/C36H20N6S/c1-2-12-24-23(11-1)29-25-13-3-5-15-27(25)39-32(31(29)33-30(24)26-14-4-6-16-28(26)43-33)36-41-34(21-9-7-17-37-19-21)40-35(42-36)22-10-8-18-38-20-22/h1-20H
InChIKeyJLSYPONSUXNIEQ-UHFFFAOYSA-N
MW568.67 g/mol
LogP8.89
Rot. Bonds3

About 25-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene

25-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene (PubChem CID 145067266) has the molecular formula C36H20N6S and a molecular weight of 568.67 g/mol. Its IUPAC name is 25-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

Compound Name25-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
PubChem CID145067266
Molecular FormulaC36H20N6S
Molecular Weight568.67 g/mol
Exact Mass568.15
IUPAC Name25-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
SMILESc1cncc(-c2nc(-c3cccnc3)nc(-c3nc4ccccc4c4c5ccccc5c5c6ccccc6sc5c34)n2)c1
InChIInChI=1S/C36H20N6S/c1-2-12-24-23(11-1)29-25-13-3-5-15-27(25)39-32(31(29)33-30(24)26-14-4-6-16-28(26)43-33)36-41-34(21-9-7-17-37-19-21)40-35(42-36)22-10-8-18-38-20-22/h1-20H
InChIKeyJLSYPONSUXNIEQ-UHFFFAOYSA-N
XLogP8.89
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 25-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene with MolForge

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Related Compounds

25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 145067398
6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 129134458
18-(2,4-diphenylpyrimidin-5-yl)-3-thia-19-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
CID 145067375
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129087636
14-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 145067395
25-(2,4-diphenylpyrimidin-5-yl)-9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 145067316
4-phenyl-2-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)quinazoline
CID 154595766
1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 148616685
6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine
CID 122666027
6-[3-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-c][1,7]naphthyridine;6-[3-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-c][1,8]naphthyridine
CID 157104641
14-phenyl-11-(2-phenylquinazolin-4-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513271
18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 129119534

Frequently Asked Questions

What is the IUPAC name of 25-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?
The IUPAC name of 25-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene (CID 145067266) is 25-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene.
What is the SMILES notation for 25-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?
The canonical SMILES for 25-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene is c1cncc(-c2nc(-c3cccnc3)nc(-c3nc4ccccc4c4c5ccccc5c5c6ccccc6sc5c34)n2)c1.
What is the InChIKey of 25-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?
The InChIKey is JLSYPONSUXNIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N6S/c1-2-12-24-23(11-1)29-25-13-3-5-15-27(25)39-32(31(29)33-30(24)26-14-4-6-16-28(26)43-33)36-41-34(21-9-7-17-37-19-21)40-35(42-36)22-10-8-18-38-20-22/h1-20H.
What are the key properties of 25-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?
25-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene has a molecular weight of 568.67 g/mol, XLogP of 8.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 25-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 145067266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).