2-dibenzothiophen-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)phenyl]-1,3,5-triazine

C51H29N3S2 — CID 166845222

IUPAC2-dibenzothiophen-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)phenyl]-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cc5ccc6ccccc6c5c5sc6cc7ccccc7cc6c45)cc3)nc(-c3cccc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C51H29N3S2/c1-2-12-32(13-3-1)49-52-50(54-51(53-49)39-18-10-20-43-46(39)38-17-8-9-19-42(38)55-43)33-24-21-31(22-25-33)40-28-36-26-23-30-11-6-7-16-37(30)45(36)48-47(40)41-27-34-14-4-5-15-35(34)29-44(41)56-48/h1-29H
InChIKeyJQOSTLBYAWWQOH-UHFFFAOYSA-N
MW747.95 g/mol
LogP14.73
Rot. Bonds4

About 2-dibenzothiophen-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)phenyl]-1,3,5-triazine

2-dibenzothiophen-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)phenyl]-1,3,5-triazine (PubChem CID 166845222) has the molecular formula C51H29N3S2 and a molecular weight of 747.95 g/mol. Its IUPAC name is 2-dibenzothiophen-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)phenyl]-1,3,5-triazine
PubChem CID166845222
Molecular FormulaC51H29N3S2
Molecular Weight747.95 g/mol
Exact Mass747.18
IUPAC Name2-dibenzothiophen-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)phenyl]-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cc5ccc6ccccc6c5c5sc6cc7ccccc7cc6c45)cc3)nc(-c3cccc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C51H29N3S2/c1-2-12-32(13-3-1)49-52-50(54-51(53-49)39-18-10-20-43-46(39)38-17-8-9-19-42(38)55-43)33-24-21-31(22-25-33)40-28-36-26-23-30-11-6-7-16-37(30)45(36)48-47(40)41-27-34-14-4-5-15-35(34)29-44(41)56-48/h1-29H
InChIKeyJQOSTLBYAWWQOH-UHFFFAOYSA-N
XLogP14.73
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.95
LogP ≤ 514.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-dibenzothiophen-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)phenyl]-1,3,5-triazine with MolForge

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Related Compounds

2,4-diphenyl-6-[7-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine
CID 166845381
2-naphthalen-2-yl-4-phenyl-6-[2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)phenyl]-1,3,5-triazine
CID 163967954
2-naphthalen-1-yl-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 146980684
2,4-diphenyl-6-[3-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)naphthalen-1-yl]-1,3,5-triazine
CID 166845217
2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 177119775
2-[3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 169053871
2-(3,5-diphenylphenyl)-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-8-yl)-1,3,5-triazine
CID 163416255
2-phenyl-4-[7-(4-phenyldibenzothiophen-1-yl)dibenzothiophen-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170200211
2,4-diphenyl-6-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)naphthalen-2-yl]-1,3,5-triazine
CID 166845215
2-dibenzothiophen-1-yl-4-(7-naphthalen-2-ylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 176588371
2,4-diphenyl-6-[7-(4-phenyldibenzothiophen-2-yl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 170199475
2-(4-phenylcyclohexa-1,3-dien-1-yl)-4-(4-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-1,3,5-triazine
CID 166845557

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)phenyl]-1,3,5-triazine (CID 166845222) is 2-dibenzothiophen-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)phenyl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4cc5ccc6ccccc6c5c5sc6cc7ccccc7cc6c45)cc3)nc(-c3cccc4sc5ccccc5c34)n2)cc1.
What is the InChIKey of 2-dibenzothiophen-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)phenyl]-1,3,5-triazine?
The InChIKey is JQOSTLBYAWWQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N3S2/c1-2-12-32(13-3-1)49-52-50(54-51(53-49)39-18-10-20-43-46(39)38-17-8-9-19-42(38)55-43)33-24-21-31(22-25-33)40-28-36-26-23-30-11-6-7-16-37(30)45(36)48-47(40)41-27-34-14-4-5-15-35(34)29-44(41)56-48/h1-29H.
What are the key properties of 2-dibenzothiophen-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)phenyl]-1,3,5-triazine?
2-dibenzothiophen-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)phenyl]-1,3,5-triazine has a molecular weight of 747.95 g/mol, XLogP of 14.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 166845222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).