3-[4-[10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]phenyl]benzonitrile

C42H29N — CID 167178488

IUPAC3-[4-[10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]phenyl]benzonitrile
SMILESCC1(C)c2ccccc2-c2c(-c3c4ccccc4c(-c4ccc(-c5cccc(C#N)c5)cc4)c4ccccc34)cccc21
InChIInChI=1S/C42H29N/c1-42(2)37-19-8-7-17-35(37)41-36(18-10-20-38(41)42)40-33-15-5-3-13-31(33)39(32-14-4-6-16-34(32)40)29-23-21-28(22-24-29)30-12-9-11-27(25-30)26-43/h3-25H,1-2H3
InChIKeyPIUYZEVVKSEQKG-UHFFFAOYSA-N
MW547.70 g/mol
LogP11.17
Rot. Bonds3

About 3-[4-[10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]phenyl]benzonitrile

3-[4-[10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]phenyl]benzonitrile (PubChem CID 167178488) has the molecular formula C42H29N and a molecular weight of 547.70 g/mol. Its IUPAC name is 3-[4-[10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]phenyl]benzonitrile
PubChem CID167178488
Molecular FormulaC42H29N
Molecular Weight547.70 g/mol
Exact Mass547.23
IUPAC Name3-[4-[10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]phenyl]benzonitrile
SMILESCC1(C)c2ccccc2-c2c(-c3c4ccccc4c(-c4ccc(-c5cccc(C#N)c5)cc4)c4ccccc34)cccc21
InChIInChI=1S/C42H29N/c1-42(2)37-19-8-7-17-35(37)41-36(18-10-20-38(41)42)40-33-15-5-3-13-31(33)39(32-14-4-6-16-34(32)40)29-23-21-28(22-24-29)30-12-9-11-27(25-30)26-43/h3-25H,1-2H3
InChIKeyPIUYZEVVKSEQKG-UHFFFAOYSA-N
XLogP11.17
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-[10-[4-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]benzonitrile
CID 89026938
9-(9,9-dimethylfluoren-4-yl)-2-methyl-10-(4-phenylphenyl)anthracene
CID 59196543
4-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]benzonitrile;9-(9,9-dimethylfluoren-4-yl)-2-phenyl-10-[(E)-2-phenylethenyl]anthracene;9-(9,9-dimethylfluoren-4-yl)-2-phenyl-10-(2-phenylethynyl)anthracene
CID 161445757
9-(9,9-dimethylfluoren-4-yl)-2-naphthalen-2-yl-10-[4-(10-phenylanthracen-9-yl)phenyl]anthracene
CID 59196441
3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)benzonitrile
CID 146495516
9-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]acridine
CID 59196514
2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-5,10-dimethylphenazine
CID 59194678
2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]dibenzofuran
CID 59195200
3-(10-phenylanthracen-9-yl)benzonitrile
CID 89026886
11,11-dimethyl-4-[10-(3-phenylphenyl)anthracen-9-yl]benzo[b]fluorene
CID 140724217
9-(9,9-dimethylfluoren-4-yl)-10-(2-naphthalen-2-ylphenyl)-2-phenylanthracene
CID 59196370
4-[16-(4-cyanophenyl)-12,12,20,20-tetramethyl-2-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]benzonitrile
CID 89024618

Frequently Asked Questions

What is the IUPAC name of 3-[4-[10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]phenyl]benzonitrile (CID 167178488) is 3-[4-[10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]phenyl]benzonitrile is CC1(C)c2ccccc2-c2c(-c3c4ccccc4c(-c4ccc(-c5cccc(C#N)c5)cc4)c4ccccc34)cccc21.
What is the InChIKey of 3-[4-[10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]phenyl]benzonitrile?
The InChIKey is PIUYZEVVKSEQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N/c1-42(2)37-19-8-7-17-35(37)41-36(18-10-20-38(41)42)40-33-15-5-3-13-31(33)39(32-14-4-6-16-34(32)40)29-23-21-28(22-24-29)30-12-9-11-27(25-30)26-43/h3-25H,1-2H3.
What are the key properties of 3-[4-[10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]phenyl]benzonitrile?
3-[4-[10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]phenyl]benzonitrile has a molecular weight of 547.70 g/mol, XLogP of 11.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 167178488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).