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

C56H34N4S — CID 158068296

IUPAC3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-phenanthren-9-ylphenyl)-[1]benzothiolo[3,2-c]quinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)nc(-c4ccc(-c6cc7ccccc7c7ccccc67)cc4)c4c6ccccc6sc54)cc3)n2)cc1
InChIInChI=1S/C56H34N4S/c1-3-13-38(14-4-1)54-58-55(39-15-5-2-6-16-39)60-56(59-54)40-29-23-35(24-30-40)41-31-32-46-49(34-41)57-52(51-47-21-11-12-22-50(47)61-53(46)51)37-27-25-36(26-28-37)48-33-42-17-7-8-18-43(42)44-19-9-10-20-45(44)48/h1-34H
InChIKeyHVHAFJALKHRQLX-UHFFFAOYSA-N
MW794.98 g/mol
LogP15.10
Rot. Bonds6

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

3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-phenanthren-9-ylphenyl)-[1]benzothiolo[3,2-c]quinoline (PubChem CID 158068296) has the molecular formula C56H34N4S and a molecular weight of 794.98 g/mol. Its IUPAC name is 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-phenanthren-9-ylphenyl)-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

Compound Name3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-phenanthren-9-ylphenyl)-[1]benzothiolo[3,2-c]quinoline
PubChem CID158068296
Molecular FormulaC56H34N4S
Molecular Weight794.98 g/mol
Exact Mass794.25
IUPAC Name3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-phenanthren-9-ylphenyl)-[1]benzothiolo[3,2-c]quinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)nc(-c4ccc(-c6cc7ccccc7c7ccccc67)cc4)c4c6ccccc6sc54)cc3)n2)cc1
InChIInChI=1S/C56H34N4S/c1-3-13-38(14-4-1)54-58-55(39-15-5-2-6-16-39)60-56(59-54)40-29-23-35(24-30-40)41-31-32-46-49(34-41)57-52(51-47-21-11-12-22-50(47)61-53(46)51)37-27-25-36(26-28-37)48-33-42-17-7-8-18-43(42)44-19-9-10-20-45(44)48/h1-34H
InChIKeyHVHAFJALKHRQLX-UHFFFAOYSA-N
XLogP15.10
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.98
LogP ≤ 515.10
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-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 157089598
3-phenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 158533695
6-phenanthren-9-yl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]quinoline
CID 152994471
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-[3-[4-(4-phenanthren-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 161054592
6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129085906
6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
CID 153268121
3-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 158165735
4-(4,6-diphenylpyrimidin-2-yl)-6-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-c]quinoline;3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-c]quinoline
CID 161151841
6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086546
14-[3-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123525
11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]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 147338395

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-phenanthren-9-ylphenyl)-[1]benzothiolo[3,2-c]quinoline?
The IUPAC name of 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) is 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-phenanthren-9-ylphenyl)-[1]benzothiolo[3,2-c]quinoline.
What is the SMILES notation for 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-phenanthren-9-ylphenyl)-[1]benzothiolo[3,2-c]quinoline?
The canonical SMILES for 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-phenanthren-9-ylphenyl)-[1]benzothiolo[3,2-c]quinoline is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)nc(-c4ccc(-c6cc7ccccc7c7ccccc67)cc4)c4c6ccccc6sc54)cc3)n2)cc1.
What is the InChIKey of 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-phenanthren-9-ylphenyl)-[1]benzothiolo[3,2-c]quinoline?
The InChIKey is HVHAFJALKHRQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4S/c1-3-13-38(14-4-1)54-58-55(39-15-5-2-6-16-39)60-56(59-54)40-29-23-35(24-30-40)41-31-32-46-49(34-41)57-52(51-47-21-11-12-22-50(47)61-53(46)51)37-27-25-36(26-28-37)48-33-42-17-7-8-18-43(42)44-19-9-10-20-45(44)48/h1-34H.
What are the key properties of 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-phenanthren-9-ylphenyl)-[1]benzothiolo[3,2-c]quinoline?
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-phenanthren-9-ylphenyl)-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 794.98 g/mol, XLogP of 15.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-phenanthren-9-ylphenyl)-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 158068296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).