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

C46H31N5 — CID 171421388

IUPAC7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-7-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4ccc5ccncc5c4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc21
InChIInChI=1S/C46H31N5/c1-46(2)41-21-29(27-47)13-17-39(41)40-18-16-34(26-42(40)46)36-23-35(33-15-14-30-19-20-48-28-38(30)22-33)24-37(25-36)45-50-43(31-9-5-3-6-10-31)49-44(51-45)32-11-7-4-8-12-32/h3-26,28H,1-2H3
InChIKeyLIVVEBMHCFHHLR-UHFFFAOYSA-N
MW653.79 g/mol
LogP10.93
Rot. Bonds5

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

7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-7-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile (PubChem CID 171421388) has the molecular formula C46H31N5 and a molecular weight of 653.79 g/mol. Its IUPAC name is 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-7-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile.

Molecular Properties

Compound Name7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-7-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
PubChem CID171421388
Molecular FormulaC46H31N5
Molecular Weight653.79 g/mol
Exact Mass653.26
IUPAC Name7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-7-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4ccc5ccncc5c4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc21
InChIInChI=1S/C46H31N5/c1-46(2)41-21-29(27-47)13-17-39(41)40-18-16-34(26-42(40)46)36-23-35(33-15-14-30-19-20-48-28-38(30)22-33)24-37(25-36)45-50-43(31-9-5-3-6-10-31)49-44(51-45)32-11-7-4-8-12-32/h3-26,28H,1-2H3
InChIKeyLIVVEBMHCFHHLR-UHFFFAOYSA-N
XLogP10.93
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[3-isoquinolin-6-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171422091
9,9-dimethyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile
CID 171421672
9,9-dimethyl-7-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile
CID 171421888
7-[3-(3,5-dipyridin-3-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile
CID 171421600
9,9-dimethyl-7-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]phenyl]fluorene-2-carbonitrile
CID 171421414
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421843
7-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(3-pyridin-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]isoquinoline
CID 169294598
7-[3-isoquinolin-5-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421378
7-[3-(2,6-dipyridin-3-yl-4-pyridinyl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421530
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171422076
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11,11-dimethylbenzo[a]fluorene-2-carbonitrile
CID 171421382
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-3-carbonitrile
CID 171421637

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-7-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile?
The IUPAC name of 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-7-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile (CID 171421388) is 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-7-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile.
What is the SMILES notation for 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-7-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile?
The canonical SMILES for 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-7-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4ccc5ccncc5c4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc21.
What is the InChIKey of 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-7-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile?
The InChIKey is LIVVEBMHCFHHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N5/c1-46(2)41-21-29(27-47)13-17-39(41)40-18-16-34(26-42(40)46)36-23-35(33-15-14-30-19-20-48-28-38(30)22-33)24-37(25-36)45-50-43(31-9-5-3-6-10-31)49-44(51-45)32-11-7-4-8-12-32/h3-26,28H,1-2H3.
What are the key properties of 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-7-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile?
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-7-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile has a molecular weight of 653.79 g/mol, XLogP of 10.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-7-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile is sourced from PubChem (CID 171421388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).