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

C41H25N3S — CID 146766875

IUPAC2-(3-phenanthren-3-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccc5ccc6ccccc6c5c4)ccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C41H25N3S/c1-3-12-28(13-4-1)39-42-40(29-14-5-2-6-15-29)44-41(43-39)37-32(23-24-34-33-17-9-10-18-36(33)45-38(34)37)30-22-21-27-20-19-26-11-7-8-16-31(26)35(27)25-30/h1-25H
InChIKeyRQUJWWOEKFGVFB-UHFFFAOYSA-N
MW591.74 g/mol
LogP11.21
Rot. Bonds4

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

2-(3-phenanthren-3-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 146766875) has the molecular formula C41H25N3S and a molecular weight of 591.74 g/mol. Its IUPAC name is 2-(3-phenanthren-3-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-phenanthren-3-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine
PubChem CID146766875
Molecular FormulaC41H25N3S
Molecular Weight591.74 g/mol
Exact Mass591.18
IUPAC Name2-(3-phenanthren-3-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccc5ccc6ccccc6c5c4)ccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C41H25N3S/c1-3-12-28(13-4-1)39-42-40(29-14-5-2-6-15-29)44-41(43-39)37-32(23-24-34-33-17-9-10-18-36(33)45-38(34)37)30-22-21-27-20-19-26-11-7-8-16-31(26)35(27)25-30/h1-25H
InChIKeyRQUJWWOEKFGVFB-UHFFFAOYSA-N
XLogP11.21
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 511.21
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-diphenyl-6-[2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-19-yl)phenyl]-1,3,5-triazine
CID 170268952
2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 139441673
2-[3-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 153284115
2-dibenzothiophen-4-yl-4-phenyl-6-[4-[4-(2-phenylnaphthalen-1-yl)phenyl]phenyl]-1,3,5-triazine
CID 139442114
2-dibenzothiophen-4-yl-4,6-bis(2-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 155480714
2,4-diphenyl-6-[4-[4-[4-(6-phenylpyridazin-3-yl)phenyl]dibenzothiophen-3-yl]phenyl]pyrimidine;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 161391160
2-dibenzothiophen-4-yl-4-(6-naphthalen-1-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 176587486
2-(4-phenanthren-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 171732105
2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine
CID 139442322
2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine
CID 147282825
2-chrysen-1-yl-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 168795993
2,4-diphenyl-6-[4-(4-phenylphenyl)dibenzothiophen-3-yl]pyrimidine
CID 142491094

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenanthren-3-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-(3-phenanthren-3-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine (CID 146766875) is 2-(3-phenanthren-3-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-(3-phenanthren-3-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-(3-phenanthren-3-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccc5ccc6ccccc6c5c4)ccc4c3sc3ccccc34)n2)cc1.
What is the InChIKey of 2-(3-phenanthren-3-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine?
The InChIKey is RQUJWWOEKFGVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3S/c1-3-12-28(13-4-1)39-42-40(29-14-5-2-6-15-29)44-41(43-39)37-32(23-24-34-33-17-9-10-18-36(33)45-38(34)37)30-22-21-27-20-19-26-11-7-8-16-31(26)35(27)25-30/h1-25H.
What are the key properties of 2-(3-phenanthren-3-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine?
2-(3-phenanthren-3-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 591.74 g/mol, XLogP of 11.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenanthren-3-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 146766875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).