4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole

C42H24N4OS — CID 171456356

IUPAC4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
SMILESc1ccc(-c2nc(-c3ccc4c(ccc5ccccc54)c3)nc(-c3c4nc(-c5ccccc5)oc4cc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C42H24N4OS/c1-3-12-26(13-4-1)39-44-40(29-21-22-31-28(23-29)20-19-25-11-7-8-16-30(25)31)46-41(45-39)37-36-32-17-9-10-18-34(32)48-35(36)24-33-38(37)43-42(47-33)27-14-5-2-6-15-27/h1-24H
InChIKeyXHZICDQYXNSEEO-UHFFFAOYSA-N
MW632.75 g/mol
LogP11.36
Rot. Bonds4

About 4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole

4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole (PubChem CID 171456356) has the molecular formula C42H24N4OS and a molecular weight of 632.75 g/mol. Its IUPAC name is 4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole.

Molecular Properties

Compound Name4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
PubChem CID171456356
Molecular FormulaC42H24N4OS
Molecular Weight632.75 g/mol
Exact Mass632.17
IUPAC Name4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
SMILESc1ccc(-c2nc(-c3ccc4c(ccc5ccccc54)c3)nc(-c3c4nc(-c5ccccc5)oc4cc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C42H24N4OS/c1-3-12-26(13-4-1)39-44-40(29-21-22-31-28(23-29)20-19-25-11-7-8-16-30(25)31)46-41(45-39)37-36-32-17-9-10-18-34(32)48-35(36)24-33-38(37)43-42(47-33)27-14-5-2-6-15-27/h1-24H
InChIKeyXHZICDQYXNSEEO-UHFFFAOYSA-N
XLogP11.36
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455980
4-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455898
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455728
4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455713
2-dibenzothiophen-4-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455432
2-naphtho[2,1-b][1]benzothiol-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 155473967
2-(1-phenanthren-2-yldibenzothiophen-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 174328600
18-[4-phenanthren-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086052
10-[4-naphthalen-2-yl-6-(3-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole
CID 171455348
2-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163604911
2-[4-[2-(4-phenanthren-2-ylphenyl)dibenzothiophen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 142491022
2-naphthalen-2-yl-10-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole
CID 171456216

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole?
The IUPAC name of 4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole (CID 171456356) is 4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole.
What is the SMILES notation for 4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole?
The canonical SMILES for 4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole is c1ccc(-c2nc(-c3ccc4c(ccc5ccccc54)c3)nc(-c3c4nc(-c5ccccc5)oc4cc4sc5ccccc5c34)n2)cc1.
What is the InChIKey of 4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole?
The InChIKey is XHZICDQYXNSEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4OS/c1-3-12-26(13-4-1)39-44-40(29-21-22-31-28(23-29)20-19-25-11-7-8-16-30(25)31)46-41(45-39)37-36-32-17-9-10-18-34(32)48-35(36)24-33-38(37)43-42(47-33)27-14-5-2-6-15-27/h1-24H.
What are the key properties of 4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole?
4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole has a molecular weight of 632.75 g/mol, XLogP of 11.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole is sourced from PubChem (CID 171456356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).