6-phenanthren-9-yl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]quinoline

C50H30N4S — CID 152994471

IUPAC6-phenanthren-9-yl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]quinoline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5nc(-c6cc7ccccc7c7ccccc67)c6c7ccccc7sc6c5c4)n3)cc2)cc1
InChIInChI=1S/C50H30N4S/c1-3-13-31(14-4-1)32-23-25-34(26-24-32)49-52-48(33-15-5-2-6-16-33)53-50(54-49)36-27-28-43-42(30-36)47-45(40-21-11-12-22-44(40)55-47)46(51-43)41-29-35-17-7-8-18-37(35)38-19-9-10-20-39(38)41/h1-30H
InChIKeyUWXXRMJWRKPBDQ-UHFFFAOYSA-N
MW718.89 g/mol
LogP13.43
Rot. Bonds5

About 6-phenanthren-9-yl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]quinoline

6-phenanthren-9-yl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]quinoline (PubChem CID 152994471) has the molecular formula C50H30N4S and a molecular weight of 718.89 g/mol. Its IUPAC name is 6-phenanthren-9-yl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

Compound Name6-phenanthren-9-yl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]quinoline
PubChem CID152994471
Molecular FormulaC50H30N4S
Molecular Weight718.89 g/mol
Exact Mass718.22
IUPAC Name6-phenanthren-9-yl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]quinoline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5nc(-c6cc7ccccc7c7ccccc67)c6c7ccccc7sc6c5c4)n3)cc2)cc1
InChIInChI=1S/C50H30N4S/c1-3-13-31(14-4-1)32-23-25-34(26-24-32)49-52-48(33-15-5-2-6-16-33)53-50(54-49)36-27-28-43-42(30-36)47-45(40-21-11-12-22-44(40)55-47)46(51-43)41-29-35-17-7-8-18-37(35)38-19-9-10-20-39(38)41/h1-30H
InChIKeyUWXXRMJWRKPBDQ-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

3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-phenanthren-9-ylphenyl)-[1]benzothiolo[3,2-c]quinoline
CID 158068296
6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[3,2-c]quinoline
CID 161309574
6-naphthalen-1-yl-2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-c]quinoline
CID 158798187
2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
CID 157424729
11-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
CID 146687095
6-phenanthren-9-yl-1-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-c]quinoline
CID 159090791
3-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 157089598
2-naphtho[1,2-b][1]benzothiol-6-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 174310512
2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 157135780
1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline
CID 160609946
1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline;1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline
CID 160609945
6-[3-[4-(4-phenanthren-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 161054592

Frequently Asked Questions

What is the IUPAC name of 6-phenanthren-9-yl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]quinoline?
The IUPAC name of 6-phenanthren-9-yl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]quinoline (CID 152994471) is 6-phenanthren-9-yl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]quinoline.
What is the SMILES notation for 6-phenanthren-9-yl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]quinoline?
The canonical SMILES for 6-phenanthren-9-yl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]quinoline is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5nc(-c6cc7ccccc7c7ccccc67)c6c7ccccc7sc6c5c4)n3)cc2)cc1.
What is the InChIKey of 6-phenanthren-9-yl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]quinoline?
The InChIKey is UWXXRMJWRKPBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4S/c1-3-13-31(14-4-1)32-23-25-34(26-24-32)49-52-48(33-15-5-2-6-16-33)53-50(54-49)36-27-28-43-42(30-36)47-45(40-21-11-12-22-44(40)55-47)46(51-43)41-29-35-17-7-8-18-37(35)38-19-9-10-20-39(38)41/h1-30H.
What are the key properties of 6-phenanthren-9-yl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]quinoline?
6-phenanthren-9-yl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]quinoline 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 6-phenanthren-9-yl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 152994471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).