2-chrysen-1-yl-4-dibenzothiophen-4-yl-6-phenyl-1,4-dihydro-1,3,5-triazine

C39H25N3S — CID 163690426

IUPAC2-chrysen-1-yl-4-dibenzothiophen-4-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3cccc4c3sc3ccccc34)N=C(c3cccc4c3ccc3c5ccccc5ccc43)N2)cc1
InChIInChI=1S/C39H25N3S/c1-2-11-25(12-3-1)37-40-38(42-39(41-37)34-18-9-16-32-31-14-6-7-19-35(31)43-36(32)34)33-17-8-15-27-29-21-20-24-10-4-5-13-26(24)28(29)22-23-30(27)33/h1-23,39H,(H,40,41,42)
InChIKeyJSNFDNDADXBTLN-UHFFFAOYSA-N
MW567.72 g/mol
LogP10.01
Rot. Bonds3

About 2-chrysen-1-yl-4-dibenzothiophen-4-yl-6-phenyl-1,4-dihydro-1,3,5-triazine

2-chrysen-1-yl-4-dibenzothiophen-4-yl-6-phenyl-1,4-dihydro-1,3,5-triazine (PubChem CID 163690426) has the molecular formula C39H25N3S and a molecular weight of 567.72 g/mol. Its IUPAC name is 2-chrysen-1-yl-4-dibenzothiophen-4-yl-6-phenyl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-chrysen-1-yl-4-dibenzothiophen-4-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
PubChem CID163690426
Molecular FormulaC39H25N3S
Molecular Weight567.72 g/mol
Exact Mass567.18
IUPAC Name2-chrysen-1-yl-4-dibenzothiophen-4-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3cccc4c3sc3ccccc34)N=C(c3cccc4c3ccc3c5ccccc5ccc43)N2)cc1
InChIInChI=1S/C39H25N3S/c1-2-11-25(12-3-1)37-40-38(42-39(41-37)34-18-9-16-32-31-14-6-7-19-35(31)43-36(32)34)33-17-8-15-27-29-21-20-24-10-4-5-13-26(24)28(29)22-23-30(27)33/h1-23,39H,(H,40,41,42)
InChIKeyJSNFDNDADXBTLN-UHFFFAOYSA-N
XLogP10.01
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.72
LogP ≤ 510.01
H-Bond Donors ≤ 51
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-dibenzothiophen-4-yl-6-phenyl-4-(9-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
CID 170187158
2-dibenzothiophen-4-yl-6-naphthalen-2-yl-4-(7-naphthalen-2-yldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
CID 167029654
9-[9-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzothiophen-4-yl]-4a,9a-dihydrocarbazole
CID 166962602
2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-4-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-1,4-dihydro-1,3,5-triazine
CID 166846555
2-naphthalen-1-yl-6-phenyl-4-[7-(4-phenylphenyl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine
CID 167030014
2-[6-(2-dibenzofuran-4-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]-1,3-benzoxazole
CID 146513508
2,6-diphenyl-4-[2-(4-triphenylen-2-ylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 135247456
2-naphthalen-2-yl-6-phenyl-4-[6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-5-yl)naphthalen-1-yl]-1,4-dihydro-1,3,5-triazine
CID 166846602
4-(7-naphthalen-2-yldibenzofuran-1-yl)-2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 167029303
4-dibenzofuran-4-yl-2-(9-phenyldibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170187141
2-naphthalen-2-yl-4-(3-phenyldibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 174328387
2,4-diphenyl-6-[6-(3-phenylphenyl)dibenzothiophen-2-yl]-1,4-dihydro-1,3,5-triazine
CID 166961343

Frequently Asked Questions

What is the IUPAC name of 2-chrysen-1-yl-4-dibenzothiophen-4-yl-6-phenyl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-chrysen-1-yl-4-dibenzothiophen-4-yl-6-phenyl-1,4-dihydro-1,3,5-triazine (CID 163690426) is 2-chrysen-1-yl-4-dibenzothiophen-4-yl-6-phenyl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-chrysen-1-yl-4-dibenzothiophen-4-yl-6-phenyl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-chrysen-1-yl-4-dibenzothiophen-4-yl-6-phenyl-1,4-dihydro-1,3,5-triazine is c1ccc(C2=NC(c3cccc4c3sc3ccccc34)N=C(c3cccc4c3ccc3c5ccccc5ccc43)N2)cc1.
What is the InChIKey of 2-chrysen-1-yl-4-dibenzothiophen-4-yl-6-phenyl-1,4-dihydro-1,3,5-triazine?
The InChIKey is JSNFDNDADXBTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3S/c1-2-11-25(12-3-1)37-40-38(42-39(41-37)34-18-9-16-32-31-14-6-7-19-35(31)43-36(32)34)33-17-8-15-27-29-21-20-24-10-4-5-13-26(24)28(29)22-23-30(27)33/h1-23,39H,(H,40,41,42).
What are the key properties of 2-chrysen-1-yl-4-dibenzothiophen-4-yl-6-phenyl-1,4-dihydro-1,3,5-triazine?
2-chrysen-1-yl-4-dibenzothiophen-4-yl-6-phenyl-1,4-dihydro-1,3,5-triazine has a molecular weight of 567.72 g/mol, XLogP of 10.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chrysen-1-yl-4-dibenzothiophen-4-yl-6-phenyl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 163690426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).