9,9-dimethyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-2-carbonitrile

C50H35N3 — CID 166796504

IUPAC9,9-dimethyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-2-carbonitrile
SMILESCC1(C)c2ccc(-c3ccc(-c4ccc(-c5cc(-c6cccc(-c7ccccc7)c6)nc(-c6ccccc6)n5)cc4)cc3)cc2-c2ccc(C#N)cc21
InChIInChI=1S/C50H35N3/c1-50(2)45-27-25-41(30-44(45)43-26-16-33(32-51)28-46(43)50)37-19-17-35(18-20-37)36-21-23-38(24-22-36)47-31-48(53-49(52-47)39-12-7-4-8-13-39)42-15-9-14-40(29-42)34-10-5-3-6-11-34/h3-31H,1-2H3
InChIKeyQJUFURLHJHPGDO-UHFFFAOYSA-N
MW677.85 g/mol
LogP12.66
Rot. Bonds6

About 9,9-dimethyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-2-carbonitrile

9,9-dimethyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-2-carbonitrile (PubChem CID 166796504) has the molecular formula C50H35N3 and a molecular weight of 677.85 g/mol. Its IUPAC name is 9,9-dimethyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-2-carbonitrile.

Molecular Properties

Compound Name9,9-dimethyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-2-carbonitrile
PubChem CID166796504
Molecular FormulaC50H35N3
Molecular Weight677.85 g/mol
Exact Mass677.28
IUPAC Name9,9-dimethyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-2-carbonitrile
SMILESCC1(C)c2ccc(-c3ccc(-c4ccc(-c5cc(-c6cccc(-c7ccccc7)c6)nc(-c6ccccc6)n5)cc4)cc3)cc2-c2ccc(C#N)cc21
InChIInChI=1S/C50H35N3/c1-50(2)45-27-25-41(30-44(45)43-26-16-33(32-51)28-46(43)50)37-19-17-35(18-20-37)36-21-23-38(24-22-36)47-31-48(53-49(52-47)39-12-7-4-8-13-39)42-15-9-14-40(29-42)34-10-5-3-6-11-34/h3-31H,1-2H3
InChIKeyQJUFURLHJHPGDO-UHFFFAOYSA-N
XLogP12.66
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.85
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile
CID 162775744
6-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 162776047
9,9-dimethyl-6-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 162775792
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-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]-2-pyridinyl]fluorene-2-carbonitrile
CID 170371664
9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-2-ylphenyl]fluorene-3-carbonitrile
CID 171421967
6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile
CID 162776189
2-(9,9-dimethylfluoren-2-yl)-4-[3-[3-[6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazine;2-[3-[3-[6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;2-[3-[3-[6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 158946887
2-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 121450705
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-(9,9-dimethylfluoren-3-yl)-4-[3-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 154613773

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-2-carbonitrile?
The IUPAC name of 9,9-dimethyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-2-carbonitrile (CID 166796504) is 9,9-dimethyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-2-carbonitrile.
What is the SMILES notation for 9,9-dimethyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-2-carbonitrile?
The canonical SMILES for 9,9-dimethyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-2-carbonitrile is CC1(C)c2ccc(-c3ccc(-c4ccc(-c5cc(-c6cccc(-c7ccccc7)c6)nc(-c6ccccc6)n5)cc4)cc3)cc2-c2ccc(C#N)cc21.
What is the InChIKey of 9,9-dimethyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-2-carbonitrile?
The InChIKey is QJUFURLHJHPGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3/c1-50(2)45-27-25-41(30-44(45)43-26-16-33(32-51)28-46(43)50)37-19-17-35(18-20-37)36-21-23-38(24-22-36)47-31-48(53-49(52-47)39-12-7-4-8-13-39)42-15-9-14-40(29-42)34-10-5-3-6-11-34/h3-31H,1-2H3.
What are the key properties of 9,9-dimethyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-2-carbonitrile?
9,9-dimethyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-2-carbonitrile has a molecular weight of 677.85 g/mol, XLogP of 12.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-2-carbonitrile is sourced from PubChem (CID 166796504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).