2-naphthalen-1-yl-4-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)-1,3,5-triazine

C52H31N3S — CID 134529459

IUPAC2-naphthalen-1-yl-4-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3sc5ccccc5c3-4)nc(-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C52H31N3S/c1-2-16-33(17-3-1)49-53-50(55-51(54-49)40-25-14-18-32-15-4-5-19-35(32)40)39-23-7-6-20-36(39)34-29-30-41-45(31-34)52(48-47(41)42-24-10-13-28-46(42)56-48)43-26-11-8-21-37(43)38-22-9-12-27-44(38)52/h1-31H
InChIKeyXMHNPPIDJBPRIZ-UHFFFAOYSA-N
MW729.91 g/mol
LogP13.25
Rot. Bonds4

About 2-naphthalen-1-yl-4-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)-1,3,5-triazine

2-naphthalen-1-yl-4-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)-1,3,5-triazine (PubChem CID 134529459) has the molecular formula C52H31N3S and a molecular weight of 729.91 g/mol. Its IUPAC name is 2-naphthalen-1-yl-4-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-naphthalen-1-yl-4-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)-1,3,5-triazine
PubChem CID134529459
Molecular FormulaC52H31N3S
Molecular Weight729.91 g/mol
Exact Mass729.22
IUPAC Name2-naphthalen-1-yl-4-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3sc5ccccc5c3-4)nc(-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C52H31N3S/c1-2-16-33(17-3-1)49-53-50(55-51(54-49)40-25-14-18-32-15-4-5-19-35(32)40)39-23-7-6-20-36(39)34-29-30-41-45(31-34)52(48-47(41)42-24-10-13-28-46(42)56-48)43-26-11-8-21-37(43)38-22-9-12-27-44(38)52/h1-31H
InChIKeyXMHNPPIDJBPRIZ-UHFFFAOYSA-N
XLogP13.25
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.91
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-diphenyl-4-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyridine;methane;4-naphthalen-1-yl-6-phenyl-2-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylphenyl)pyrimidine;4-naphthalen-1-yl-6-phenyl-2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylpyrimidine;2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-yl-1,3,5-triazine
CID 158945600
2-naphthalen-1-yl-4-phenyl-6-[2-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 146648554
4-phenyl-2-(4-phenylphenyl)-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine
CID 134529499
2-phenyl-4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine
CID 134529484
2,4-diphenyl-6-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-10'-ylphenyl)-1,3,5-triazine;4,6-diphenyl-2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-4-ylpyrimidine;4-naphthalen-1-yl-6-phenyl-2-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-7'-ylphenyl)pyrimidine
CID 158407712
4-naphthalen-2-yl-6-phenyl-2-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine
CID 134529496
2-(5-naphthalen-1-ylnaphthalen-1-yl)-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 176587539
2-naphthalen-2-yl-4-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylphenyl)pyrimidine;4-naphthalen-2-yl-2-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylphenyl)pyrimidine;4-naphthalen-2-yl-2-phenyl-6-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylphenyl)pyrimidine;4-naphthalen-2-yl-2-phenyl-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine
CID 158467372
2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-yl-1,3,5-triazine
CID 153357769
4-naphthalen-2-yl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylphenyl)pyrimidine
CID 154619119
2-N-(4-naphthalen-1-ylphenyl)-2-N,8-N',8-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
CID 134529809
2-naphthalen-1-yl-4-phenyl-6-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine
CID 146648556

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-4-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2-naphthalen-1-yl-4-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)-1,3,5-triazine (CID 134529459) is 2-naphthalen-1-yl-4-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-naphthalen-1-yl-4-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-naphthalen-1-yl-4-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3sc5ccccc5c3-4)nc(-c3cccc4ccccc34)n2)cc1.
What is the InChIKey of 2-naphthalen-1-yl-4-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)-1,3,5-triazine?
The InChIKey is XMHNPPIDJBPRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3S/c1-2-16-33(17-3-1)49-53-50(55-51(54-49)40-25-14-18-32-15-4-5-19-35(32)40)39-23-7-6-20-36(39)34-29-30-41-45(31-34)52(48-47(41)42-24-10-13-28-46(42)56-48)43-26-11-8-21-37(43)38-22-9-12-27-44(38)52/h1-31H.
What are the key properties of 2-naphthalen-1-yl-4-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)-1,3,5-triazine?
2-naphthalen-1-yl-4-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)-1,3,5-triazine has a molecular weight of 729.91 g/mol, XLogP of 13.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-4-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 134529459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).