2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-1,3,5-triazine

C44H26N4S — CID 149380850

IUPAC2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc4c(c3)c3ccccc3c3cc5c(cc43)sc3ccccc35)n2)cc1
InChIInChI=1S/C44H26N4S/c1-2-9-28(10-3-1)42-46-43(29-18-16-27(17-19-29)31-11-8-22-45-26-31)48-44(47-42)30-20-21-34-36(23-30)32-12-4-5-13-33(32)37-24-39-35-14-6-7-15-40(35)49-41(39)25-38(34)37/h1-26H
InChIKeyYLPTWMBWGKGFTR-UHFFFAOYSA-N
MW642.79 g/mol
LogP11.76
Rot. Bonds4

About 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-1,3,5-triazine

2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-1,3,5-triazine (PubChem CID 149380850) has the molecular formula C44H26N4S and a molecular weight of 642.79 g/mol. Its IUPAC name is 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-1,3,5-triazine
PubChem CID149380850
Molecular FormulaC44H26N4S
Molecular Weight642.79 g/mol
Exact Mass642.19
IUPAC Name2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc4c(c3)c3ccccc3c3cc5c(cc43)sc3ccccc35)n2)cc1
InChIInChI=1S/C44H26N4S/c1-2-9-28(10-3-1)42-46-43(29-18-16-27(17-19-29)31-11-8-22-45-26-31)48-44(47-42)30-20-21-34-36(23-30)32-12-4-5-13-33(32)37-24-39-35-14-6-7-15-40(35)49-41(39)25-38(34)37/h1-26H
InChIKeyYLPTWMBWGKGFTR-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 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-1,3,5-triazine with MolForge

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Related Compounds

2-phenyl-4-(4-phenylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-1,3,5-triazine
CID 147710276
2,4-diphenyl-6-[8-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 155329014
2,4-diphenyl-6-[8-[4-(4-triphenylen-2-ylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 149451405
2-(7-dibenzothiophen-2-yldibenzothiophen-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 155377206
2-dibenzothiophen-2-yl-4-phenyl-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 171597129
2-dibenzothiophen-2-yl-4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050112
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 171584707
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171585774
2-[3,5-di(dibenzothiophen-3-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130262719
2-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130268379
2,4-diphenyl-6-[8-[4-(4-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 166952615
2-[8-(2-dibenzothiophen-3-ylphenyl)dibenzothiophen-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 170192267

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-1,3,5-triazine?
The IUPAC name of 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-1,3,5-triazine (CID 149380850) is 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-1,3,5-triazine.
What is the SMILES notation for 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-1,3,5-triazine?
The canonical SMILES for 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc4c(c3)c3ccccc3c3cc5c(cc43)sc3ccccc35)n2)cc1.
What is the InChIKey of 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-1,3,5-triazine?
The InChIKey is YLPTWMBWGKGFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4S/c1-2-9-28(10-3-1)42-46-43(29-18-16-27(17-19-29)31-11-8-22-45-26-31)48-44(47-42)30-20-21-34-36(23-30)32-12-4-5-13-33(32)37-24-39-35-14-6-7-15-40(35)49-41(39)25-38(34)37/h1-26H.
What are the key properties of 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-1,3,5-triazine?
2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-1,3,5-triazine 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 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-1,3,5-triazine is sourced from PubChem (CID 149380850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).