15-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene

C39H23N5S — CID 90419290

IUPAC15-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4cc5[nH]c6ccccc6c5cc4c4c5sc6ccccc6c5ccc43)n2)cc1
InChIInChI=1S/C39H23N5S/c1-3-11-23(12-4-1)37-41-38(24-13-5-2-6-14-24)43-39(42-37)44-32-20-19-27-26-16-8-10-18-34(26)45-36(27)35(32)29-21-28-25-15-7-9-17-30(25)40-31(28)22-33(29)44/h1-22,40H
InChIKeyPKSMTLSBCAZASW-UHFFFAOYSA-N
MW593.72 g/mol
LogP10.31
Rot. Bonds3

About 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene

15-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene (PubChem CID 90419290) has the molecular formula C39H23N5S and a molecular weight of 593.72 g/mol. Its IUPAC name is 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene.

Molecular Properties

Compound Name15-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene
PubChem CID90419290
Molecular FormulaC39H23N5S
Molecular Weight593.72 g/mol
Exact Mass593.17
IUPAC Name15-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4cc5[nH]c6ccccc6c5cc4c4c5sc6ccccc6c5ccc43)n2)cc1
InChIInChI=1S/C39H23N5S/c1-3-11-23(12-4-1)37-41-38(24-13-5-2-6-14-24)43-39(42-37)44-32-20-19-27-26-16-8-10-18-34(26)45-36(27)35(32)29-21-28-25-15-7-9-17-30(25)40-31(28)22-33(29)44/h1-22,40H
InChIKeyPKSMTLSBCAZASW-UHFFFAOYSA-N
XLogP10.31
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 510.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene?
The IUPAC name of 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene (CID 90419290) is 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene.
What is the SMILES notation for 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene?
The canonical SMILES for 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cc5[nH]c6ccccc6c5cc4c4c5sc6ccccc6c5ccc43)n2)cc1.
What is the InChIKey of 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene?
The InChIKey is PKSMTLSBCAZASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N5S/c1-3-11-23(12-4-1)37-41-38(24-13-5-2-6-14-24)43-39(42-37)44-32-20-19-27-26-16-8-10-18-34(26)45-36(27)35(32)29-21-28-25-15-7-9-17-30(25)40-31(28)22-33(29)44/h1-22,40H.
What are the key properties of 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene?
15-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene has a molecular weight of 593.72 g/mol, XLogP of 10.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene is sourced from PubChem (CID 90419290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).