2,4-diphenyl-6-[6-(5-phenylnaphthalen-1-yl)naphtho[3,2-b][1]benzothiol-11-yl]-1,3,5-triazine

C47H29N3S — CID 162712568

IUPAC2,4-diphenyl-6-[6-(5-phenylnaphthalen-1-yl)naphtho[3,2-b][1]benzothiol-11-yl]-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c4ccccc4c(-c4cccc5c(-c6ccccc6)cccc45)c4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C47H29N3S/c1-4-16-30(17-5-1)33-25-14-27-35-34(33)26-15-28-36(35)41-37-22-10-11-23-38(37)43(42-39-24-12-13-29-40(39)51-44(41)42)47-49-45(31-18-6-2-7-19-31)48-46(50-47)32-20-8-3-9-21-32/h1-29H
InChIKeyKBQJCTIRFMGSMO-UHFFFAOYSA-N
MW667.84 g/mol
LogP12.88
Rot. Bonds5

About 2,4-diphenyl-6-[6-(5-phenylnaphthalen-1-yl)naphtho[3,2-b][1]benzothiol-11-yl]-1,3,5-triazine

2,4-diphenyl-6-[6-(5-phenylnaphthalen-1-yl)naphtho[3,2-b][1]benzothiol-11-yl]-1,3,5-triazine (PubChem CID 162712568) has the molecular formula C47H29N3S and a molecular weight of 667.84 g/mol. Its IUPAC name is 2,4-diphenyl-6-[6-(5-phenylnaphthalen-1-yl)naphtho[3,2-b][1]benzothiol-11-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-[6-(5-phenylnaphthalen-1-yl)naphtho[3,2-b][1]benzothiol-11-yl]-1,3,5-triazine
PubChem CID162712568
Molecular FormulaC47H29N3S
Molecular Weight667.84 g/mol
Exact Mass667.21
IUPAC Name2,4-diphenyl-6-[6-(5-phenylnaphthalen-1-yl)naphtho[3,2-b][1]benzothiol-11-yl]-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c4ccccc4c(-c4cccc5c(-c6ccccc6)cccc45)c4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C47H29N3S/c1-4-16-30(17-5-1)33-25-14-27-35-34(33)26-15-28-36(35)41-37-22-10-11-23-38(37)43(42-39-24-12-13-29-40(39)51-44(41)42)47-49-45(31-18-6-2-7-19-31)48-46(50-47)32-20-8-3-9-21-32/h1-29H
InChIKeyKBQJCTIRFMGSMO-UHFFFAOYSA-N
XLogP12.88
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.84
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-dibenzothiophen-4-yl-4-phenyl-6-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]-1,3,5-triazine
CID 139441835
2-phenyl-4,6-bis(4-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine
CID 176775505
2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 139304432
4,6-diphenyl-2-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)pyrimidine
CID 162712659
2,4-diphenyl-6-[6-(1-phenyldibenzothiophen-4-yl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 170199450
2-[4-[4-(4-dibenzothiophen-1-ylnaphthalen-1-yl)naphthalen-1-yl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 164942599
2-naphtho[1,2-b][1]benzothiol-4-yl-4,6-diphenyl-1,3,5-triazine
CID 146658673
2,4-di(dibenzothiophen-4-yl)-6-[5-phenyl-2-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine
CID 167349007
2-phenyl-4-[9-(4-phenyldibenzothiophen-1-yl)dibenzothiophen-4-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170200044
2-(9-dibenzothiophen-4-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 166953027
2-dibenzothiophen-4-yl-4-phenyl-6-[4-[2-(4-phenylnaphthalen-1-yl)phenyl]phenyl]-1,3,5-triazine
CID 155481250
2-phenyl-4-[9-(1-phenyldibenzothiophen-4-yl)dibenzothiophen-4-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170200058

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[6-(5-phenylnaphthalen-1-yl)naphtho[3,2-b][1]benzothiol-11-yl]-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-[6-(5-phenylnaphthalen-1-yl)naphtho[3,2-b][1]benzothiol-11-yl]-1,3,5-triazine (CID 162712568) is 2,4-diphenyl-6-[6-(5-phenylnaphthalen-1-yl)naphtho[3,2-b][1]benzothiol-11-yl]-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-[6-(5-phenylnaphthalen-1-yl)naphtho[3,2-b][1]benzothiol-11-yl]-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-[6-(5-phenylnaphthalen-1-yl)naphtho[3,2-b][1]benzothiol-11-yl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3c4ccccc4c(-c4cccc5c(-c6ccccc6)cccc45)c4sc5ccccc5c34)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-[6-(5-phenylnaphthalen-1-yl)naphtho[3,2-b][1]benzothiol-11-yl]-1,3,5-triazine?
The InChIKey is KBQJCTIRFMGSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S/c1-4-16-30(17-5-1)33-25-14-27-35-34(33)26-15-28-36(35)41-37-22-10-11-23-38(37)43(42-39-24-12-13-29-40(39)51-44(41)42)47-49-45(31-18-6-2-7-19-31)48-46(50-47)32-20-8-3-9-21-32/h1-29H.
What are the key properties of 2,4-diphenyl-6-[6-(5-phenylnaphthalen-1-yl)naphtho[3,2-b][1]benzothiol-11-yl]-1,3,5-triazine?
2,4-diphenyl-6-[6-(5-phenylnaphthalen-1-yl)naphtho[3,2-b][1]benzothiol-11-yl]-1,3,5-triazine has a molecular weight of 667.84 g/mol, XLogP of 12.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[6-(5-phenylnaphthalen-1-yl)naphtho[3,2-b][1]benzothiol-11-yl]-1,3,5-triazine is sourced from PubChem (CID 162712568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).