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

C56H34N4S — CID 161054592

IUPAC6-[3-[4-(4-phenanthren-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)nc(-c4cccc(-c5nc6ccccc6c6sc7ccccc7c56)c4)n3)cc2)cc1
InChIInChI=1S/C56H34N4S/c1-2-11-35(12-3-1)36-21-26-39(27-22-36)54-58-55(40-28-23-37(24-29-40)41-31-32-46-42(33-41)30-25-38-13-4-5-16-45(38)46)60-56(59-54)44-15-10-14-43(34-44)52-51-48-18-7-9-20-50(48)61-53(51)47-17-6-8-19-49(47)57-52/h1-34H
InChIKeyUCORWURZPVBDGB-UHFFFAOYSA-N
MW794.98 g/mol
LogP15.10
Rot. Bonds6

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

6-[3-[4-(4-phenanthren-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline (PubChem CID 161054592) has the molecular formula C56H34N4S and a molecular weight of 794.98 g/mol. Its IUPAC name is 6-[3-[4-(4-phenanthren-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

Compound Name6-[3-[4-(4-phenanthren-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
PubChem CID161054592
Molecular FormulaC56H34N4S
Molecular Weight794.98 g/mol
Exact Mass794.25
IUPAC Name6-[3-[4-(4-phenanthren-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)nc(-c4cccc(-c5nc6ccccc6c6sc7ccccc7c56)c4)n3)cc2)cc1
InChIInChI=1S/C56H34N4S/c1-2-11-35(12-3-1)36-21-26-39(27-22-36)54-58-55(40-28-23-37(24-29-40)41-31-32-46-42(33-41)30-25-38-13-4-5-16-45(38)46)60-56(59-54)44-15-10-14-43(34-44)52-51-48-18-7-9-20-50(48)61-53(51)47-17-6-8-19-49(47)57-52/h1-34H
InChIKeyUCORWURZPVBDGB-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

6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129085906
6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129085889
6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[3,2-c]quinoline
CID 161309574
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-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086221
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
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
11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-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 162703490
8-(2-phenanthren-2-yl-6-phenylpyrimidin-4-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 163987867
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
6-[4-[4-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 163421871
6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086546

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(4-phenanthren-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline?
The IUPAC name of 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) is 6-[3-[4-(4-phenanthren-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline.
What is the SMILES notation for 6-[3-[4-(4-phenanthren-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline?
The canonical SMILES for 6-[3-[4-(4-phenanthren-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)nc(-c4cccc(-c5nc6ccccc6c6sc7ccccc7c56)c4)n3)cc2)cc1.
What is the InChIKey of 6-[3-[4-(4-phenanthren-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline?
The InChIKey is UCORWURZPVBDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4S/c1-2-11-35(12-3-1)36-21-26-39(27-22-36)54-58-55(40-28-23-37(24-29-40)41-31-32-46-42(33-41)30-25-38-13-4-5-16-45(38)46)60-56(59-54)44-15-10-14-43(34-44)52-51-48-18-7-9-20-50(48)61-53(51)47-17-6-8-19-49(47)57-52/h1-34H.
What are the key properties of 6-[3-[4-(4-phenanthren-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline?
6-[3-[4-(4-phenanthren-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[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 6-[3-[4-(4-phenanthren-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 161054592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).