2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine

C42H29N3S — CID 142491338

IUPAC2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4sc5ccccc5c34)cc21
InChIInChI=1S/C42H29N3S/c1-42(2)34-19-11-9-17-30(34)31-22-21-28(25-35(31)42)29-23-24-33(38-37(29)32-18-10-12-20-36(32)46-38)41-44-39(26-13-5-3-6-14-26)43-40(45-41)27-15-7-4-8-16-27/h3-25H,1-2H3
InChIKeyMJUIDIMPIUTOCB-UHFFFAOYSA-N
MW607.78 g/mol
LogP11.21
Rot. Bonds4

About 2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine

2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 142491338) has the molecular formula C42H29N3S and a molecular weight of 607.78 g/mol. Its IUPAC name is 2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID142491338
Molecular FormulaC42H29N3S
Molecular Weight607.78 g/mol
Exact Mass607.21
IUPAC Name2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4sc5ccccc5c34)cc21
InChIInChI=1S/C42H29N3S/c1-42(2)34-19-11-9-17-30(34)31-22-21-28(25-35(31)42)29-23-24-33(38-37(29)32-18-10-12-20-36(32)46-38)41-44-39(26-13-5-3-6-14-26)43-40(45-41)27-15-7-4-8-16-27/h3-25H,1-2H3
InChIKeyMJUIDIMPIUTOCB-UHFFFAOYSA-N
XLogP11.21
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.78
LogP ≤ 511.21
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-diphenylpyrimidine
CID 142491297
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
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
4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585757
2-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine
CID 118507917
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
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
1-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 145331799
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
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584152
2,4-diphenyl-6-[1-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine
CID 142491179
2-(9,9-dimethylfluoren-2-yl)-4-(6-phenyldibenzothiophen-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 118651092

Frequently Asked Questions

What is the IUPAC name of 2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine (CID 142491338) is 2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4sc5ccccc5c34)cc21.
What is the InChIKey of 2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is MJUIDIMPIUTOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3S/c1-42(2)34-19-11-9-17-30(34)31-22-21-28(25-35(31)42)29-23-24-33(38-37(29)32-18-10-12-20-36(32)46-38)41-44-39(26-13-5-3-6-14-26)43-40(45-41)27-15-7-4-8-16-27/h3-25H,1-2H3.
What are the key properties of 2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine?
2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 607.78 g/mol, XLogP of 11.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 142491338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).