2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenylquinazoline

C41H25N5S — CID 163677058

IUPAC2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenylquinazoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3cccc(-c5nc(-c6ccccc6)c6ccccc6n5)c34)n2)cc1
InChIInChI=1S/C41H25N5S/c1-4-14-26(15-5-1)36-29-20-10-11-24-33(29)42-40(43-36)31-22-13-25-34-35(31)30-21-12-23-32(37(30)47-34)41-45-38(27-16-6-2-7-17-27)44-39(46-41)28-18-8-3-9-19-28/h1-25H
InChIKeyJHORQTBMSBYFOS-UHFFFAOYSA-N
MW619.75 g/mol
LogP10.52
Rot. Bonds5

About 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenylquinazoline

2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenylquinazoline (PubChem CID 163677058) has the molecular formula C41H25N5S and a molecular weight of 619.75 g/mol. Its IUPAC name is 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenylquinazoline.

Molecular Properties

Compound Name2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenylquinazoline
PubChem CID163677058
Molecular FormulaC41H25N5S
Molecular Weight619.75 g/mol
Exact Mass619.18
IUPAC Name2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenylquinazoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3cccc(-c5nc(-c6ccccc6)c6ccccc6n5)c34)n2)cc1
InChIInChI=1S/C41H25N5S/c1-4-14-26(15-5-1)36-29-20-10-11-24-33(29)42-40(43-36)31-22-13-25-34-35(31)30-21-12-23-32(37(30)47-34)41-45-38(27-16-6-2-7-17-27)44-39(46-41)28-18-8-3-9-19-28/h1-25H
InChIKeyJHORQTBMSBYFOS-UHFFFAOYSA-N
XLogP10.52
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.75
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-phenyl-2-[9-[4-(4-phenylphenyl)quinazolin-2-yl]dibenzothiophen-4-yl]quinazoline
CID 155328859
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-phenylquinazoline
CID 149314451
5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 166009995
2-(9-dibenzothiophen-4-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 166953027
1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 148616685
4-phenyl-2-(23-thiahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14(22),15,17,19-undecaen-17-yl)quinazoline
CID 164840614
4-[4-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline
CID 163817234
4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 153309320
2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 153309486
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 153309387
5-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 166009870
2-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-6-(3-dibenzothiophen-1-ylphenyl)-1,3,5-triazine
CID 139305040

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenylquinazoline?
The IUPAC name of 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenylquinazoline (CID 163677058) is 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenylquinazoline.
What is the SMILES notation for 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenylquinazoline?
The canonical SMILES for 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenylquinazoline is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3cccc(-c5nc(-c6ccccc6)c6ccccc6n5)c34)n2)cc1.
What is the InChIKey of 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenylquinazoline?
The InChIKey is JHORQTBMSBYFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5S/c1-4-14-26(15-5-1)36-29-20-10-11-24-33(29)42-40(43-36)31-22-13-25-34-35(31)30-21-12-23-32(37(30)47-34)41-45-38(27-16-6-2-7-17-27)44-39(46-41)28-18-8-3-9-19-28/h1-25H.
What are the key properties of 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenylquinazoline?
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenylquinazoline has a molecular weight of 619.75 g/mol, XLogP of 10.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenylquinazoline is sourced from PubChem (CID 163677058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).