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

C46H31N3S — CID 155473877

IUPAC2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(9-phenylnaphtho[1,2-b][1]benzothiol-3-yl)-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6c7ccc(-c8ccccc8)cc7sc56)c4)n3)cc21
InChIInChI=1S/C46H31N3S/c1-46(2)39-16-10-9-15-35(39)36-22-20-33(26-40(36)46)45-48-43(29-13-7-4-8-14-29)47-44(49-45)32-19-21-34-31(25-32)18-24-38-37-23-17-30(27-41(37)50-42(34)38)28-11-5-3-6-12-28/h3-27H,1-2H3
InChIKeyVAUIWCHZIQUNEB-UHFFFAOYSA-N
MW657.84 g/mol
LogP12.37
Rot. Bonds4

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

2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(9-phenylnaphtho[1,2-b][1]benzothiol-3-yl)-1,3,5-triazine (PubChem CID 155473877) has the molecular formula C46H31N3S and a molecular weight of 657.84 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(9-phenylnaphtho[1,2-b][1]benzothiol-3-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(9-phenylnaphtho[1,2-b][1]benzothiol-3-yl)-1,3,5-triazine
PubChem CID155473877
Molecular FormulaC46H31N3S
Molecular Weight657.84 g/mol
Exact Mass657.22
IUPAC Name2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(9-phenylnaphtho[1,2-b][1]benzothiol-3-yl)-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6c7ccc(-c8ccccc8)cc7sc56)c4)n3)cc21
InChIInChI=1S/C46H31N3S/c1-46(2)39-16-10-9-15-35(39)36-22-20-33(26-40(36)46)45-48-43(29-13-7-4-8-14-29)47-44(49-45)32-19-21-34-31(25-32)18-24-38-37-23-17-30(27-41(37)50-42(34)38)28-11-5-3-6-12-28/h3-27H,1-2H3
InChIKeyVAUIWCHZIQUNEB-UHFFFAOYSA-N
XLogP12.37
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.84
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-[8-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 154624618
2-[3-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 153284115
2-dibenzothiophen-3-yl-4-(9,9-dimethylfluoren-2-yl)-6-(7-naphthalen-2-ylnaphthalen-2-yl)-1,3,5-triazine
CID 176587952
2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 59188587
2-(9,9-dimethylfluoren-2-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 58233424
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 162196088
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[benzo[a]fluorene-11,9'-fluorene]-3-yl-1,3,5-triazine
CID 155465480
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine
CID 171583556
2-(9,9-dimethylfluoren-2-yl)-4-(6-phenyldibenzothiophen-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 118651092
2,4-bis[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 118530501
[4-[4-dibenzothiophen-3-yl-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-trimethylsilane
CID 177088299

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(9-phenylnaphtho[1,2-b][1]benzothiol-3-yl)-1,3,5-triazine?
The IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(9-phenylnaphtho[1,2-b][1]benzothiol-3-yl)-1,3,5-triazine (CID 155473877) is 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(9-phenylnaphtho[1,2-b][1]benzothiol-3-yl)-1,3,5-triazine.
What is the SMILES notation for 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(9-phenylnaphtho[1,2-b][1]benzothiol-3-yl)-1,3,5-triazine?
The canonical SMILES for 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(9-phenylnaphtho[1,2-b][1]benzothiol-3-yl)-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6c7ccc(-c8ccccc8)cc7sc56)c4)n3)cc21.
What is the InChIKey of 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(9-phenylnaphtho[1,2-b][1]benzothiol-3-yl)-1,3,5-triazine?
The InChIKey is VAUIWCHZIQUNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3S/c1-46(2)39-16-10-9-15-35(39)36-22-20-33(26-40(36)46)45-48-43(29-13-7-4-8-14-29)47-44(49-45)32-19-21-34-31(25-32)18-24-38-37-23-17-30(27-41(37)50-42(34)38)28-11-5-3-6-12-28/h3-27H,1-2H3.
What are the key properties of 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(9-phenylnaphtho[1,2-b][1]benzothiol-3-yl)-1,3,5-triazine?
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(9-phenylnaphtho[1,2-b][1]benzothiol-3-yl)-1,3,5-triazine has a molecular weight of 657.84 g/mol, XLogP of 12.37, 4 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-(9-phenylnaphtho[1,2-b][1]benzothiol-3-yl)-1,3,5-triazine is sourced from PubChem (CID 155473877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).