2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1,3,5-triazine

C44H26N4S — CID 149174892

IUPAC2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)nc(-c3ccc4c(c3)c3ccccc3c3c4ccc4c5ccccc5sc43)n2)cc1
InChIInChI=1S/C44H26N4S/c1-2-10-28(11-3-1)42-46-43(29-19-17-27(18-20-29)38-15-8-9-25-45-38)48-44(47-42)30-21-22-32-35-23-24-36-33-13-6-7-16-39(33)49-41(36)40(35)34-14-5-4-12-31(34)37(32)26-30/h1-26H
InChIKeyWZUFKPJDQZHILO-UHFFFAOYSA-N
MW642.79 g/mol
LogP11.76
Rot. Bonds4

About 2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1,3,5-triazine

2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1,3,5-triazine (PubChem CID 149174892) has the molecular formula C44H26N4S and a molecular weight of 642.79 g/mol. Its IUPAC name is 2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1,3,5-triazine
PubChem CID149174892
Molecular FormulaC44H26N4S
Molecular Weight642.79 g/mol
Exact Mass642.19
IUPAC Name2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)nc(-c3ccc4c(c3)c3ccccc3c3c4ccc4c5ccccc5sc43)n2)cc1
InChIInChI=1S/C44H26N4S/c1-2-10-28(11-3-1)42-46-43(29-19-17-27(18-20-29)38-15-8-9-25-45-38)48-44(47-42)30-21-22-32-35-23-24-36-33-13-6-7-16-39(33)49-41(36)40(35)34-14-5-4-12-31(34)37(32)26-30/h1-26H
InChIKeyWZUFKPJDQZHILO-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-2-ylphenyl)-6-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1,3,5-triazine with MolForge

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Related Compounds

2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 130265192
2-phenyl-4-(2-phenylphenyl)-6-[3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)phenyl]-1,3,5-triazine
CID 139337927
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
4-dibenzothiophen-2-yl-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 130262859
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-[4-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 130261959
2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 130262550
2-phenyl-4-(4-phenylphenyl)-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]pyrimidine
CID 134299696
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 130263179
6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[3,2-c]quinoline
CID 161309574
10-(10-phenylanthracen-9-yl)-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene
CID 153472047
2-dibenzothiophen-4-yl-4-[3-(4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 137393565
2-(22,22-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaenyl)-4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine
CID 164832646

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1,3,5-triazine?
The IUPAC name of 2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1,3,5-triazine (CID 149174892) is 2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1,3,5-triazine.
What is the SMILES notation for 2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1,3,5-triazine?
The canonical SMILES for 2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)nc(-c3ccc4c(c3)c3ccccc3c3c4ccc4c5ccccc5sc43)n2)cc1.
What is the InChIKey of 2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1,3,5-triazine?
The InChIKey is WZUFKPJDQZHILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4S/c1-2-10-28(11-3-1)42-46-43(29-19-17-27(18-20-29)38-15-8-9-25-45-38)48-44(47-42)30-21-22-32-35-23-24-36-33-13-6-7-16-39(33)49-41(36)40(35)34-14-5-4-12-31(34)37(32)26-30/h1-26H.
What are the key properties of 2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1,3,5-triazine?
2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-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-2-ylphenyl)-6-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1,3,5-triazine is sourced from PubChem (CID 149174892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).