2-phenyl-5-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]thiazole

C58H36N4S — CID 163586048

IUPAC2-phenyl-5-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]thiazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc6c7ccccc7c7sc(-c8ccccc8)nc7c6c5)cc4)nc(-c4ccc(-c5ccccc5)c5ccccc45)n3)cc2)cc1
InChIInChI=1S/C58H36N4S/c1-4-14-37(15-5-1)38-24-28-41(29-25-38)55-60-56(62-57(61-55)51-35-34-45(40-16-6-2-7-17-40)46-20-10-11-22-48(46)51)42-30-26-39(27-31-42)44-32-33-49-47-21-12-13-23-50(47)54-53(52(49)36-44)59-58(63-54)43-18-8-3-9-19-43/h1-36H
InChIKeyGLOCNIAIUNSMBI-UHFFFAOYSA-N
MW821.02 g/mol
LogP15.61
Rot. Bonds7

About 2-phenyl-5-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]thiazole

2-phenyl-5-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]thiazole (PubChem CID 163586048) has the molecular formula C58H36N4S and a molecular weight of 821.02 g/mol. Its IUPAC name is 2-phenyl-5-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]thiazole.

Molecular Properties

Compound Name2-phenyl-5-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]thiazole
PubChem CID163586048
Molecular FormulaC58H36N4S
Molecular Weight821.02 g/mol
Exact Mass820.27
IUPAC Name2-phenyl-5-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]thiazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc6c7ccccc7c7sc(-c8ccccc8)nc7c6c5)cc4)nc(-c4ccc(-c5ccccc5)c5ccccc45)n3)cc2)cc1
InChIInChI=1S/C58H36N4S/c1-4-14-37(15-5-1)38-24-28-41(29-25-38)55-60-56(62-57(61-55)51-35-34-45(40-16-6-2-7-17-40)46-20-10-11-22-48(46)51)42-30-26-39(27-31-42)44-32-33-49-47-21-12-13-23-50(47)54-53(52(49)36-44)59-58(63-54)43-18-8-3-9-19-43/h1-36H
InChIKeyGLOCNIAIUNSMBI-UHFFFAOYSA-N
XLogP15.61
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.02
LogP ≤ 515.61
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

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-ylphenanthro[9,10-d][1,3]thiazole
CID 163592053
8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]thiazole
CID 163737233
2,4-diphenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118231237
2,4-diphenyl-6-[3-(4-triphenylen-2-ylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 129099661
2-phenyl-10-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole
CID 163462812
2-dibenzothiophen-4-yl-4-[4-(3-phenylphenyl)naphthalen-1-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 155481333
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole
CID 153310227
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine
CID 139521301
2-(2,5-diphenylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171052509
2-chloro-4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine;2-chloro-4-phenyl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine;2-chloro-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 163978951
2-dibenzothiophen-4-yl-4-[4-[4-[4-[3-[4-dibenzothiophen-4-yl-6-[4-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-1-yl]-1,3,5-triazin-2-yl]phenyl]-2-phenylphenyl]phenyl]naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 139442123
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyl-1,3-benzothiazole
CID 153310015

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]thiazole?
The IUPAC name of 2-phenyl-5-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]thiazole (CID 163586048) is 2-phenyl-5-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]thiazole.
What is the SMILES notation for 2-phenyl-5-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]thiazole?
The canonical SMILES for 2-phenyl-5-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]thiazole is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc6c7ccccc7c7sc(-c8ccccc8)nc7c6c5)cc4)nc(-c4ccc(-c5ccccc5)c5ccccc45)n3)cc2)cc1.
What is the InChIKey of 2-phenyl-5-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]thiazole?
The InChIKey is GLOCNIAIUNSMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4S/c1-4-14-37(15-5-1)38-24-28-41(29-25-38)55-60-56(62-57(61-55)51-35-34-45(40-16-6-2-7-17-40)46-20-10-11-22-48(46)51)42-30-26-39(27-31-42)44-32-33-49-47-21-12-13-23-50(47)54-53(52(49)36-44)59-58(63-54)43-18-8-3-9-19-43/h1-36H.
What are the key properties of 2-phenyl-5-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]thiazole?
2-phenyl-5-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]thiazole has a molecular weight of 821.02 g/mol, XLogP of 15.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]thiazole is sourced from PubChem (CID 163586048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).