7-[3-isoquinolin-5-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile

C53H36N4 — CID 171421378

IUPAC7-[3-isoquinolin-5-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)cc(-c4cccc5cnccc45)c3)cc21
InChIInChI=1S/C53H36N4/c1-53(2)48-26-34(32-54)16-22-46(48)47-23-21-39(30-49(47)53)41-27-42(44-15-9-14-40-33-55-25-24-45(40)44)29-43(28-41)51-31-50(56-52(57-51)38-12-7-4-8-13-38)37-19-17-36(18-20-37)35-10-5-3-6-11-35/h3-31,33H,1-2H3
InChIKeyYXMSPIFOEYCXDR-UHFFFAOYSA-N
MW728.90 g/mol
LogP13.20
Rot. Bonds6

About 7-[3-isoquinolin-5-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile

7-[3-isoquinolin-5-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile (PubChem CID 171421378) has the molecular formula C53H36N4 and a molecular weight of 728.90 g/mol. Its IUPAC name is 7-[3-isoquinolin-5-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile.

Molecular Properties

Compound Name7-[3-isoquinolin-5-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
PubChem CID171421378
Molecular FormulaC53H36N4
Molecular Weight728.90 g/mol
Exact Mass728.29
IUPAC Name7-[3-isoquinolin-5-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)cc(-c4cccc5cnccc45)c3)cc21
InChIInChI=1S/C53H36N4/c1-53(2)48-26-34(32-54)16-22-46(48)47-23-21-39(30-49(47)53)41-27-42(44-15-9-14-40-33-55-25-24-45(40)44)29-43(28-41)51-31-50(56-52(57-51)38-12-7-4-8-13-38)37-19-17-36(18-20-37)35-10-5-3-6-11-35/h3-31,33H,1-2H3
InChIKeyYXMSPIFOEYCXDR-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-[3-isoquinolin-6-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171422091
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
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-2-pyridinyl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421622
9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile
CID 162775748
7-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-3-carbonitrile
CID 171421972
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-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-7-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421388
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
11,11-dimethyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[a]fluorene-2-carbonitrile
CID 171421970
7-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile
CID 162775744
9,9-dimethyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 166796504

Frequently Asked Questions

What is the IUPAC name of 7-[3-isoquinolin-5-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile?
The IUPAC name of 7-[3-isoquinolin-5-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile (CID 171421378) is 7-[3-isoquinolin-5-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile.
What is the SMILES notation for 7-[3-isoquinolin-5-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile?
The canonical SMILES for 7-[3-isoquinolin-5-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)cc(-c4cccc5cnccc45)c3)cc21.
What is the InChIKey of 7-[3-isoquinolin-5-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile?
The InChIKey is YXMSPIFOEYCXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N4/c1-53(2)48-26-34(32-54)16-22-46(48)47-23-21-39(30-49(47)53)41-27-42(44-15-9-14-40-33-55-25-24-45(40)44)29-43(28-41)51-31-50(56-52(57-51)38-12-7-4-8-13-38)37-19-17-36(18-20-37)35-10-5-3-6-11-35/h3-31,33H,1-2H3.
What are the key properties of 7-[3-isoquinolin-5-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile?
7-[3-isoquinolin-5-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-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-[3-isoquinolin-5-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile is sourced from PubChem (CID 171421378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).