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

C53H36N4 — CID 138750088

IUPAC7-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile
SMILESCC1(C)c2cc(-c3ccc(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c5ccccc45)cc3)ccc2-c2c(C#N)cccc21
InChIInChI=1S/C53H36N4/c1-53(2)47-19-11-16-41(33-54)49(47)46-29-28-40(32-48(46)53)34-20-22-35(23-21-34)42-30-31-43(45-18-10-9-17-44(42)45)36-24-26-39(27-25-36)52-56-50(37-12-5-3-6-13-37)55-51(57-52)38-14-7-4-8-15-38/h3-32H,1-2H3
InChIKeyNBTLMZPLUXQLCQ-UHFFFAOYSA-N
MW728.90 g/mol
LogP13.20
Rot. Bonds6

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

7-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile (PubChem CID 138750088) has the molecular formula C53H36N4 and a molecular weight of 728.90 g/mol. Its IUPAC name is 7-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile.

Molecular Properties

Compound Name7-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile
PubChem CID138750088
Molecular FormulaC53H36N4
Molecular Weight728.90 g/mol
Exact Mass728.29
IUPAC Name7-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile
SMILESCC1(C)c2cc(-c3ccc(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c5ccccc45)cc3)ccc2-c2c(C#N)cccc21
InChIInChI=1S/C53H36N4/c1-53(2)47-19-11-16-41(33-54)49(47)46-29-28-40(32-48(46)53)34-20-22-35(23-21-34)42-30-31-43(45-18-10-9-17-44(42)45)36-24-26-39(27-25-36)52-56-50(37-12-5-3-6-13-37)55-51(57-52)38-14-7-4-8-15-38/h3-32H,1-2H3
InChIKeyNBTLMZPLUXQLCQ-UHFFFAOYSA-N
XLogP13.20
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.90
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile
CID 138749717
9,9-dimethyl-7-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-4-carbonitrile
CID 166796610
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-4-carbonitrile
CID 166796495
9,9-dimethyl-6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-4-carbonitrile
CID 166796594
9,9-dimethyl-6-[4-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-4-carbonitrile
CID 159895253
9,9-dimethyl-7-[4-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]fluorene-4-carbonitrile
CID 162775710
2-[4-[4-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 129228023
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
9,9-dimethyl-5-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-4-carbonitrile;9,9-dimethyl-7-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile;7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 163578084
4-[4-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]naphthalen-1-yl]-6-(2,4-diphenylphenyl)-2-phenylpyrimidine
CID 168778978
4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(2,4-diphenylphenyl)-2-phenylpyrimidine
CID 168778711
9,9-diphenyl-7-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-4-carbonitrile
CID 166796555

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile?
The IUPAC name of 7-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile (CID 138750088) is 7-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile.
What is the SMILES notation for 7-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile?
The canonical SMILES for 7-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile is CC1(C)c2cc(-c3ccc(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c5ccccc45)cc3)ccc2-c2c(C#N)cccc21.
What is the InChIKey of 7-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile?
The InChIKey is NBTLMZPLUXQLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N4/c1-53(2)47-19-11-16-41(33-54)49(47)46-29-28-40(32-48(46)53)34-20-22-35(23-21-34)42-30-31-43(45-18-10-9-17-44(42)45)36-24-26-39(27-25-36)52-56-50(37-12-5-3-6-13-37)55-51(57-52)38-14-7-4-8-15-38/h3-32H,1-2H3.
What are the key properties of 7-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile?
7-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile has a molecular weight of 728.90 g/mol, XLogP of 13.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile is sourced from PubChem (CID 138750088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).