7-[4-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile

C47H38N4 — CID 129099165

IUPAC7-[4-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3ccc(-c4c(C5NC(c6ccccc6)NC(c6ccccc6)N5)ccc5ccccc45)cc3)cc21
InChIInChI=1S/C47H38N4/c1-47(2)41-27-30(29-48)17-24-38(41)39-25-23-36(28-42(39)47)31-18-20-33(21-19-31)43-37-16-10-9-11-32(37)22-26-40(43)46-50-44(34-12-5-3-6-13-34)49-45(51-46)35-14-7-4-8-15-35/h3-28,44-46,49-51H,1-2H3
InChIKeyPJSPLAOWFUICAN-UHFFFAOYSA-N
MW658.85 g/mol
LogP10.53
Rot. Bonds5

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

7-[4-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile (PubChem CID 129099165) has the molecular formula C47H38N4 and a molecular weight of 658.85 g/mol. Its IUPAC name is 7-[4-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile.

Molecular Properties

Compound Name7-[4-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
PubChem CID129099165
Molecular FormulaC47H38N4
Molecular Weight658.85 g/mol
Exact Mass658.31
IUPAC Name7-[4-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3ccc(-c4c(C5NC(c6ccccc6)NC(c6ccccc6)N5)ccc5ccccc45)cc3)cc21
InChIInChI=1S/C47H38N4/c1-47(2)41-27-30(29-48)17-24-38(41)39-25-23-36(28-42(39)47)31-18-20-33(21-19-31)43-37-16-10-9-11-32(37)22-26-40(43)46-50-44(34-12-5-3-6-13-34)49-45(51-46)35-14-7-4-8-15-35/h3-28,44-46,49-51H,1-2H3
InChIKeyPJSPLAOWFUICAN-UHFFFAOYSA-N
XLogP10.53
TPSA59.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.85
LogP ≤ 510.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

7-[4-[1-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 139314232
2,4-diphenyl-6-[1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]-1,3,5-triazinane
CID 129099480
6-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]-11,11-dimethylbenzo[b]fluorene-2-carbonitrile
CID 161105565
7-[4-[1-[4-[4-[3-[6-[4-(7-cyano-9,9-dimethylfluoren-2-yl)phenyl]-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile
CID 138749895
7-[4-[7-(4-cyanophenyl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 170276569
9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile
CID 162775748
3-[10-[4-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]benzonitrile
CID 89026938
4-[3-[4-[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]phenyl]benzonitrile
CID 167252773
7-[4-[1-[4-[4-[3-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-quinolin-4-ylphenyl)naphthalen-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 138749871
7-[4-[4-[4-[amino(diphenyl)methyl]phenyl]naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 142425044
2-[1-[4-(2,6-diphenyl-1,2,3,4-tetrahydropyrimidin-4-yl)phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazinane
CID 129099634
9,9-dimethyl-7-(10-phenanthridin-6-ylanthracen-9-yl)fluorene-2-carbonitrile
CID 90194761

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile?
The IUPAC name of 7-[4-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile (CID 129099165) is 7-[4-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile.
What is the SMILES notation for 7-[4-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile?
The canonical SMILES for 7-[4-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3ccc(-c4c(C5NC(c6ccccc6)NC(c6ccccc6)N5)ccc5ccccc45)cc3)cc21.
What is the InChIKey of 7-[4-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile?
The InChIKey is PJSPLAOWFUICAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38N4/c1-47(2)41-27-30(29-48)17-24-38(41)39-25-23-36(28-42(39)47)31-18-20-33(21-19-31)43-37-16-10-9-11-32(37)22-26-40(43)46-50-44(34-12-5-3-6-13-34)49-45(51-46)35-14-7-4-8-15-35/h3-28,44-46,49-51H,1-2H3.
What are the key properties of 7-[4-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile?
7-[4-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile has a molecular weight of 658.85 g/mol, XLogP of 10.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile is sourced from PubChem (CID 129099165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).