24-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-25-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

C44H26N4S — CID 126702219

IUPAC24-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-25-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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nc5c(c6ccccc46)c4ccccc4c4sc6ccccc6c54)c3)n2)cc1
InChIInChI=1S/C44H26N4S/c1-3-14-27(15-4-1)42-46-43(28-16-5-2-6-17-28)48-44(47-42)30-19-13-18-29(26-30)39-33-22-9-7-20-31(33)37-32-21-8-10-23-34(32)41-38(40(37)45-39)35-24-11-12-25-36(35)49-41/h1-26H
InChIKeyOOWGKPXSLCVODK-UHFFFAOYSA-N
MW642.79 g/mol
LogP11.76
Rot. Bonds4

About 24-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-25-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

24-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-25-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 (PubChem CID 126702219) has the molecular formula C44H26N4S and a molecular weight of 642.79 g/mol. Its IUPAC name is 24-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-25-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.

Molecular Properties

Compound Name24-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-25-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
PubChem CID126702219
Molecular FormulaC44H26N4S
Molecular Weight642.79 g/mol
Exact Mass642.19
IUPAC Name24-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-25-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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nc5c(c6ccccc46)c4ccccc4c4sc6ccccc6c54)c3)n2)cc1
InChIInChI=1S/C44H26N4S/c1-3-14-27(15-4-1)42-46-43(28-16-5-2-6-17-28)48-44(47-42)30-19-13-18-29(26-30)39-33-22-9-7-20-31(33)37-32-21-8-10-23-34(32)41-38(40(37)45-39)35-24-11-12-25-36(35)49-41/h1-26H
InChIKeyOOWGKPXSLCVODK-UHFFFAOYSA-N
XLogP11.76
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 24-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-25-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 with MolForge

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Related Compounds

5-[3-[4-(4-phenanthren-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline
CID 155018519
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 122628624
5-[3-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 155018795
2,4-diphenyl-6-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,5-triazine
CID 134299695
2-phenyl-4-(4-phenylphenyl)-6-[3-[3-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-yl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 134299574
6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129085906
14-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123648
6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 159087605
6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[3,2-c]quinoline
CID 161309574
5-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline
CID 163511338
2-phenyl-4-(3-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-17-yl)-1,3,5-triazine
CID 170268599
2-dibenzothiophen-4-yl-4-(3-dibenzothiophen-1-ylphenyl)-6-(4-dibenzothiophen-1-ylphenyl)-1,3,5-triazine
CID 139304158

Frequently Asked Questions

What is the IUPAC name of 24-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-25-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?
The IUPAC name of 24-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-25-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 126702219) is 24-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-25-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.
What is the SMILES notation for 24-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-25-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?
The canonical SMILES for 24-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-25-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 is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nc5c(c6ccccc46)c4ccccc4c4sc6ccccc6c54)c3)n2)cc1.
What is the InChIKey of 24-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-25-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?
The InChIKey is OOWGKPXSLCVODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4S/c1-3-14-27(15-4-1)42-46-43(28-16-5-2-6-17-28)48-44(47-42)30-19-13-18-29(26-30)39-33-22-9-7-20-31(33)37-32-21-8-10-23-34(32)41-38(40(37)45-39)35-24-11-12-25-36(35)49-41/h1-26H.
What are the key properties of 24-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-25-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?
24-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-25-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 has a molecular weight of 642.79 g/mol, XLogP of 11.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 24-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-25-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 is sourced from PubChem (CID 126702219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).