7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-1-carbonitrile

C44H33N5 — CID 171421657

IUPAC7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-1-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccc4c(c3)C(C)(C)c3c(C#N)cccc3-4)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c(C)n1
InChIInChI=1S/C44H33N5/c1-27-18-20-36(28(2)46-27)34-22-33(31-19-21-37-38-17-11-16-32(26-45)40(38)44(3,4)39(37)25-31)23-35(24-34)43-48-41(29-12-7-5-8-13-29)47-42(49-43)30-14-9-6-10-15-30/h5-25H,1-4H3
InChIKeyQYWFJEBPRGJFCL-UHFFFAOYSA-N
MW631.78 g/mol
LogP10.40
Rot. Bonds5

About 7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-1-carbonitrile

7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-1-carbonitrile (PubChem CID 171421657) has the molecular formula C44H33N5 and a molecular weight of 631.78 g/mol. Its IUPAC name is 7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-1-carbonitrile.

Molecular Properties

Compound Name7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-1-carbonitrile
PubChem CID171421657
Molecular FormulaC44H33N5
Molecular Weight631.78 g/mol
Exact Mass631.27
IUPAC Name7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-1-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccc4c(c3)C(C)(C)c3c(C#N)cccc3-4)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c(C)n1
InChIInChI=1S/C44H33N5/c1-27-18-20-36(28(2)46-27)34-22-33(31-19-21-37-38-17-11-16-32(26-45)40(38)44(3,4)39(37)25-31)23-35(24-34)43-48-41(29-12-7-5-8-13-29)47-42(49-43)30-14-9-6-10-15-30/h5-25H,1-4H3
InChIKeyQYWFJEBPRGJFCL-UHFFFAOYSA-N
XLogP10.40
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.78
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-3-carbonitrile
CID 171421680
9,9-dimethyl-7-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-4-ylphenyl]fluorene-1-carbonitrile
CID 171421544
7-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile
CID 171421533
2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 126609528
2-[3-(9,9-dimethylfluoren-2-yl)-5-methylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 145334226
2-[2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 168836979
2,4-bis[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 118530501
2,5-bis[4-[4-(2,6-dimethyl-3-pyridinyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169296997
2-[3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazine;2-[3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazine;2-[3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 162132330
2-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 156513124
3-(9,9-dimethylfluoren-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzenethiol
CID 163751907
4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163486179

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-1-carbonitrile?
The IUPAC name of 7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-1-carbonitrile (CID 171421657) is 7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-1-carbonitrile.
What is the SMILES notation for 7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-1-carbonitrile?
The canonical SMILES for 7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-1-carbonitrile is Cc1ccc(-c2cc(-c3ccc4c(c3)C(C)(C)c3c(C#N)cccc3-4)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c(C)n1.
What is the InChIKey of 7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-1-carbonitrile?
The InChIKey is QYWFJEBPRGJFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N5/c1-27-18-20-36(28(2)46-27)34-22-33(31-19-21-37-38-17-11-16-32(26-45)40(38)44(3,4)39(37)25-31)23-35(24-34)43-48-41(29-12-7-5-8-13-29)47-42(49-43)30-14-9-6-10-15-30/h5-25H,1-4H3.
What are the key properties of 7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-1-carbonitrile?
7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-1-carbonitrile has a molecular weight of 631.78 g/mol, XLogP of 10.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-1-carbonitrile is sourced from PubChem (CID 171421657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).