9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile

C44H31N3 — CID 162775748

IUPAC9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)cc3)cc21
InChIInChI=1S/C44H31N3/c1-44(2)39-24-29(28-45)16-22-37(39)38-23-21-35(26-40(38)44)31-17-19-33(20-18-31)42-27-41(32-12-7-4-8-13-32)46-43(47-42)36-15-9-14-34(25-36)30-10-5-3-6-11-30/h3-27H,1-2H3
InChIKeyFRAMMHSHPSVUGV-UHFFFAOYSA-N
MW601.75 g/mol
LogP10.99
Rot. Bonds5

About 9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile

9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile (PubChem CID 162775748) has the molecular formula C44H31N3 and a molecular weight of 601.75 g/mol. Its IUPAC name is 9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile.

Molecular Properties

Compound Name9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile
PubChem CID162775748
Molecular FormulaC44H31N3
Molecular Weight601.75 g/mol
Exact Mass601.25
IUPAC Name9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)cc3)cc21
InChIInChI=1S/C44H31N3/c1-44(2)39-24-29(28-45)16-22-37(39)38-23-21-35(26-40(38)44)31-17-19-33(20-18-31)42-27-41(32-12-7-4-8-13-32)46-43(47-42)36-15-9-14-34(25-36)30-10-5-3-6-11-30/h3-27H,1-2H3
InChIKeyFRAMMHSHPSVUGV-UHFFFAOYSA-N
XLogP10.99
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9,9-dimethyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 166796504
9,9-dimethyl-7-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]-2-pyridinyl]fluorene-2-carbonitrile
CID 170371664
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
7-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile
CID 162775744
9,9-dimethyl-7-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]phenyl]fluorene-2-carbonitrile
CID 171421414
2-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 121450777
9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-quinolin-2-ylphenyl]fluorene-2-carbonitrile
CID 171422045
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-2-pyridinyl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421622
7-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile;methane
CID 160828918
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

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile?
The IUPAC name of 9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile (CID 162775748) is 9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile.
What is the SMILES notation for 9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile?
The canonical SMILES for 9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)cc3)cc21.
What is the InChIKey of 9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile?
The InChIKey is FRAMMHSHPSVUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3/c1-44(2)39-24-29(28-45)16-22-37(39)38-23-21-35(26-40(38)44)31-17-19-33(20-18-31)42-27-41(32-12-7-4-8-13-32)46-43(47-42)36-15-9-14-34(25-36)30-10-5-3-6-11-30/h3-27H,1-2H3.
What are the key properties of 9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile?
9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile has a molecular weight of 601.75 g/mol, XLogP of 10.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile is sourced from PubChem (CID 162775748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).