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

C49H29N3S — CID 137393565

IUPAC2-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
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5c6ccccc6c6c7ccccc7ccc6c5c4)c3)nc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C49H29N3S/c1-2-13-31(14-3-1)47-50-48(52-49(51-47)42-22-11-21-41-38-19-8-9-23-44(38)53-46(41)42)34-16-10-15-32(28-34)33-25-26-37-36-18-6-7-20-39(36)45-35-17-5-4-12-30(35)24-27-40(45)43(37)29-33/h1-29H
InChIKeyXSVVTOSRSLYHAP-UHFFFAOYSA-N
MW691.86 g/mol
LogP13.52
Rot. Bonds4

About 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

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 (PubChem CID 137393565) has the molecular formula C49H29N3S and a molecular weight of 691.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID137393565
Molecular FormulaC49H29N3S
Molecular Weight691.86 g/mol
Exact Mass691.21
IUPAC Name2-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
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5c6ccccc6c6c7ccccc7ccc6c5c4)c3)nc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C49H29N3S/c1-2-13-31(14-3-1)47-50-48(52-49(51-47)42-22-11-21-41-38-19-8-9-23-44(38)53-46(41)42)34-16-10-15-32(28-34)33-25-26-37-36-18-6-7-20-39(36)45-35-17-5-4-12-30(35)24-27-40(45)43(37)29-33/h1-29H
InChIKeyXSVVTOSRSLYHAP-UHFFFAOYSA-N
XLogP13.52
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.86
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 171445753
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-dibenzothiophen-4-yl-4-(3-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 139441895
2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 134199250
2-dibenzothiophen-4-yl-4-[3-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 167087558
2-anthracen-9-yl-4-[4-[19-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl]-21-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]-6-phenyl-1,3,5-triazine
CID 137393564
2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylphenyl)-6-[7-(3-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine
CID 139441952
2-dibenzothiophen-4-yl-4-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazine
CID 139441907
2-dibenzothiophen-4-yl-4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 177119517
2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-[6-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 139442031
2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 139442046
2-dibenzothiophen-4-yl-4-(3-naphthalen-1-ylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(3-naphthalen-2-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 161018088

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3cccc(-c4ccc5c6ccccc6c6c7ccccc7ccc6c5c4)c3)nc(-c3cccc4c3sc3ccccc34)n2)cc1.
What is the InChIKey of 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?
The InChIKey is XSVVTOSRSLYHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3S/c1-2-13-31(14-3-1)47-50-48(52-49(51-47)42-22-11-21-41-38-19-8-9-23-44(38)53-46(41)42)34-16-10-15-32(28-34)33-25-26-37-36-18-6-7-20-39(36)45-35-17-5-4-12-30(35)24-27-40(45)43(37)29-33/h1-29H.
What are the key properties of 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?
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 has a molecular weight of 691.86 g/mol, XLogP of 13.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137393565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).