2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)phenyl]-1,3,5-triazine

C52H35N3S — CID 162712592

IUPAC2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5c6ccccc6c(-c6ccccc6)c6sc7ccccc7c56)cc4)n3)cc21
InChIInChI=1S/C52H35N3S/c1-52(2)42-23-13-11-19-37(42)38-30-29-36(31-43(38)52)51-54-49(34-17-7-4-8-18-34)53-50(55-51)35-27-25-33(26-28-35)45-39-20-9-10-21-40(39)46(32-15-5-3-6-16-32)48-47(45)41-22-12-14-24-44(41)56-48/h3-31H,1-2H3
InChIKeyPXUYIPKMXKPPHX-UHFFFAOYSA-N
MW733.94 g/mol
LogP14.03
Rot. Bonds5

About 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)phenyl]-1,3,5-triazine

2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)phenyl]-1,3,5-triazine (PubChem CID 162712592) has the molecular formula C52H35N3S and a molecular weight of 733.94 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)phenyl]-1,3,5-triazine
PubChem CID162712592
Molecular FormulaC52H35N3S
Molecular Weight733.94 g/mol
Exact Mass733.26
IUPAC Name2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5c6ccccc6c(-c6ccccc6)c6sc7ccccc7c56)cc4)n3)cc21
InChIInChI=1S/C52H35N3S/c1-52(2)42-23-13-11-19-37(42)38-30-29-36(31-43(38)52)51-54-49(34-17-7-4-8-18-34)53-50(55-51)35-27-25-33(26-28-35)45-39-20-9-10-21-40(39)46(32-15-5-3-6-16-32)48-47(45)41-22-12-14-24-44(41)56-48/h3-31H,1-2H3
InChIKeyPXUYIPKMXKPPHX-UHFFFAOYSA-N
XLogP14.03
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.94
LogP ≤ 514.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 142491338
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-1,3,5-triazine
CID 170268842
5-[4-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline
CID 155018444
2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenylpyrimidine
CID 142491297
14-(9,9-dimethylfluoren-2-yl)-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513055
2-[3-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 153284115
2-(9,9-dimethylfluoren-2-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 58233424
2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 59188587
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 162196088
4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142519507
2-chloro-4,6-di(dibenzothiophen-1-yl)-1,3,5-triazine;2-chloro-4,6-di(dibenzothiophen-2-yl)-1,3,5-triazine;2-chloro-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine
CID 163650468
2-(3-dibenzothiophen-2-ylphenyl)-4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 158464749

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)phenyl]-1,3,5-triazine (CID 162712592) is 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)phenyl]-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5c6ccccc6c(-c6ccccc6)c6sc7ccccc7c56)cc4)n3)cc21.
What is the InChIKey of 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)phenyl]-1,3,5-triazine?
The InChIKey is PXUYIPKMXKPPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3S/c1-52(2)42-23-13-11-19-37(42)38-30-29-36(31-43(38)52)51-54-49(34-17-7-4-8-18-34)53-50(55-51)35-27-25-33(26-28-35)45-39-20-9-10-21-40(39)46(32-15-5-3-6-16-32)48-47(45)41-22-12-14-24-44(41)56-48/h3-31H,1-2H3.
What are the key properties of 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)phenyl]-1,3,5-triazine?
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)phenyl]-1,3,5-triazine has a molecular weight of 733.94 g/mol, XLogP of 14.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 162712592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).