2-(4-phenanthren-3-yl-6,8-diphenyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine

C53H33N3S — CID 149323355

IUPAC2-(4-phenanthren-3-yl-6,8-diphenyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3ccccc3)c3sc4c(-c5ccc6ccc7ccccc7c6c5)ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4c3c2)cc1
InChIInChI=1S/C53H33N3S/c1-5-15-34(16-6-1)41-32-46(35-17-7-2-8-18-35)49-47(33-41)48-44(53-55-51(38-20-9-3-10-21-38)54-52(56-53)39-22-11-4-12-23-39)30-29-43(50(48)57-49)40-28-27-37-26-25-36-19-13-14-24-42(36)45(37)31-40/h1-33H
InChIKeyYAWZGZMSIMBZEU-UHFFFAOYSA-N
MW743.94 g/mol
LogP14.55
Rot. Bonds6

About 2-(4-phenanthren-3-yl-6,8-diphenyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine

2-(4-phenanthren-3-yl-6,8-diphenyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 149323355) has the molecular formula C53H33N3S and a molecular weight of 743.94 g/mol. Its IUPAC name is 2-(4-phenanthren-3-yl-6,8-diphenyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-phenanthren-3-yl-6,8-diphenyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine
PubChem CID149323355
Molecular FormulaC53H33N3S
Molecular Weight743.94 g/mol
Exact Mass743.24
IUPAC Name2-(4-phenanthren-3-yl-6,8-diphenyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3ccccc3)c3sc4c(-c5ccc6ccc7ccccc7c6c5)ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4c3c2)cc1
InChIInChI=1S/C53H33N3S/c1-5-15-34(16-6-1)41-32-46(35-17-7-2-8-18-35)49-47(33-41)48-44(53-55-51(38-20-9-3-10-21-38)54-52(56-53)39-22-11-4-12-23-39)30-29-43(50(48)57-49)40-28-27-37-26-25-36-19-13-14-24-42(36)45(37)31-40/h1-33H
InChIKeyYAWZGZMSIMBZEU-UHFFFAOYSA-N
XLogP14.55
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.94
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis(4-phenylphenyl)-6-(2,6,8-triphenyldibenzothiophen-4-yl)-1,3,5-triazine
CID 164838407
2-(4-naphthalen-1-yl-6-phenyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 156574856
2-[2,6-bis(4-phenylphenyl)dibenzothiophen-4-yl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 156574620
2-[3-(6,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 164838378
2-[3-(2,6-diphenyldibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 156574562
2-(4-phenanthren-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 171732105
2-(6-dibenzothiophen-2-yl-4-naphthalen-1-yldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 168721762
2,4-diphenyl-6-[3-[3-[6-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-yl]phenyl]phenyl]-1,3,5-triazine
CID 134430186
2-chloro-4-phenyl-6-[6-(8-phenylnaphthalen-2-yl)dibenzothiophen-4-yl]-1,3,5-triazine
CID 138519314
2,4-bis(4-phenylphenyl)-6-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-1,3,5-triazine
CID 139447186
2-(6,8-diphenyl-4-triphenylen-2-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(4-naphthalen-2-yl-6,8-diphenyldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(4-phenanthren-3-yl-6,8-diphenyldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 162235382
2-[4-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164838372

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenanthren-3-yl-6,8-diphenyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-(4-phenanthren-3-yl-6,8-diphenyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine (CID 149323355) is 2-(4-phenanthren-3-yl-6,8-diphenyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-(4-phenanthren-3-yl-6,8-diphenyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-(4-phenanthren-3-yl-6,8-diphenyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2cc(-c3ccccc3)c3sc4c(-c5ccc6ccc7ccccc7c6c5)ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4c3c2)cc1.
What is the InChIKey of 2-(4-phenanthren-3-yl-6,8-diphenyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine?
The InChIKey is YAWZGZMSIMBZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3S/c1-5-15-34(16-6-1)41-32-46(35-17-7-2-8-18-35)49-47(33-41)48-44(53-55-51(38-20-9-3-10-21-38)54-52(56-53)39-22-11-4-12-23-39)30-29-43(50(48)57-49)40-28-27-37-26-25-36-19-13-14-24-42(36)45(37)31-40/h1-33H.
What are the key properties of 2-(4-phenanthren-3-yl-6,8-diphenyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine?
2-(4-phenanthren-3-yl-6,8-diphenyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 743.94 g/mol, XLogP of 14.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenanthren-3-yl-6,8-diphenyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 149323355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).