5-[3-[4-(4-phenanthren-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline

C50H30N4S — CID 155018519

IUPAC5-[3-[4-(4-phenanthren-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5ccc6ccccc6c45)cc3)nc(-c3cccc(-c4nc5c6ccccc6sc5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C50H30N4S/c1-2-13-34(14-3-1)48-52-49(35-28-25-32(26-29-35)39-22-11-15-33-27-24-31-12-4-5-18-38(31)44(33)39)54-50(53-48)37-17-10-16-36(30-37)45-40-19-6-7-20-41(40)47-46(51-45)42-21-8-9-23-43(42)55-47/h1-30H
InChIKeyRRBVCBPGNGNLHN-UHFFFAOYSA-N
MW718.89 g/mol
LogP13.43
Rot. Bonds5

About 5-[3-[4-(4-phenanthren-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline

5-[3-[4-(4-phenanthren-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline (PubChem CID 155018519) has the molecular formula C50H30N4S and a molecular weight of 718.89 g/mol. Its IUPAC name is 5-[3-[4-(4-phenanthren-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline.

Molecular Properties

Compound Name5-[3-[4-(4-phenanthren-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline
PubChem CID155018519
Molecular FormulaC50H30N4S
Molecular Weight718.89 g/mol
Exact Mass718.22
IUPAC Name5-[3-[4-(4-phenanthren-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5ccc6ccccc6c45)cc3)nc(-c3cccc(-c4nc5c6ccccc6sc5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C50H30N4S/c1-2-13-34(14-3-1)48-52-49(35-28-25-32(26-29-35)39-22-11-15-33-27-24-31-12-4-5-18-38(31)44(33)39)54-50(53-48)37-17-10-16-36(30-37)45-40-19-6-7-20-41(40)47-46(51-45)42-21-8-9-23-43(42)55-47/h1-30H
InChIKeyRRBVCBPGNGNLHN-UHFFFAOYSA-N
XLogP13.43
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.89
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

24-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-25-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 126702219
2-dibenzothiophen-3-yl-4-phenanthren-4-yl-6-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine
CID 169278876
2-dibenzothiophen-4-yl-4-(3-dibenzothiophen-1-ylphenyl)-6-(4-dibenzothiophen-1-ylphenyl)-1,3,5-triazine
CID 139304158
2-dibenzothiophen-2-yl-4-(4-phenanthren-4-ylphenyl)-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 169278832
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-[3-(9-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 170214084
2-(3-dibenzothiophen-1-ylphenyl)-4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 139304442
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 122628624
6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 159087605
4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 155249580
2-(4-dibenzothiophen-4-ylphenyl)-4-(3-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850283
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425260
2-dibenzothiophen-4-yl-4-[3-(4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 137393565

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(4-phenanthren-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline?
The IUPAC name of 5-[3-[4-(4-phenanthren-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline (CID 155018519) is 5-[3-[4-(4-phenanthren-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline.
What is the SMILES notation for 5-[3-[4-(4-phenanthren-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline?
The canonical SMILES for 5-[3-[4-(4-phenanthren-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline is c1ccc(-c2nc(-c3ccc(-c4cccc5ccc6ccccc6c45)cc3)nc(-c3cccc(-c4nc5c6ccccc6sc5c5ccccc45)c3)n2)cc1.
What is the InChIKey of 5-[3-[4-(4-phenanthren-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline?
The InChIKey is RRBVCBPGNGNLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4S/c1-2-13-34(14-3-1)48-52-49(35-28-25-32(26-29-35)39-22-11-15-33-27-24-31-12-4-5-18-38(31)44(33)39)54-50(53-48)37-17-10-16-36(30-37)45-40-19-6-7-20-41(40)47-46(51-45)42-21-8-9-23-43(42)55-47/h1-30H.
What are the key properties of 5-[3-[4-(4-phenanthren-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline?
5-[3-[4-(4-phenanthren-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline has a molecular weight of 718.89 g/mol, XLogP of 13.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(4-phenanthren-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline is sourced from PubChem (CID 155018519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).