4-[2-[10-(2-phenylphenyl)anthracen-9-yl]ethynyl]benzonitrile

C35H21N — CID 58729956

IUPAC4-[2-[10-(2-phenylphenyl)anthracen-9-yl]ethynyl]benzonitrile
SMILESN#Cc1ccc(C#Cc2c3ccccc3c(-c3ccccc3-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C35H21N/c36-24-26-20-18-25(19-21-26)22-23-31-29-13-5-8-16-33(29)35(34-17-9-6-14-30(31)34)32-15-7-4-12-28(32)27-10-2-1-3-11-27/h1-21H
InChIKeyRCKRZFSAIJYCAS-UHFFFAOYSA-N
MW455.56 g/mol
LogP8.60
Rot. Bonds2

About 4-[2-[10-(2-phenylphenyl)anthracen-9-yl]ethynyl]benzonitrile

4-[2-[10-(2-phenylphenyl)anthracen-9-yl]ethynyl]benzonitrile (PubChem CID 58729956) has the molecular formula C35H21N and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-[2-[10-(2-phenylphenyl)anthracen-9-yl]ethynyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[10-(2-phenylphenyl)anthracen-9-yl]ethynyl]benzonitrile
PubChem CID58729956
Molecular FormulaC35H21N
Molecular Weight455.56 g/mol
Exact Mass455.17
IUPAC Name4-[2-[10-(2-phenylphenyl)anthracen-9-yl]ethynyl]benzonitrile
SMILESN#Cc1ccc(C#Cc2c3ccccc3c(-c3ccccc3-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C35H21N/c36-24-26-20-18-25(19-21-26)22-23-31-29-13-5-8-16-33(29)35(34-17-9-6-14-30(31)34)32-15-7-4-12-28(32)27-10-2-1-3-11-27/h1-21H
InChIKeyRCKRZFSAIJYCAS-UHFFFAOYSA-N
XLogP8.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-(2-phenylphenyl)-10-[10-(2-phenylphenyl)anthracen-9-yl]anthracene
CID 21043381
9-naphthalen-1-yl-10-[2-(3-phenylphenyl)ethynyl]anthracene
CID 58730017
9,10-bis[2-(4-phenylphenyl)phenyl]anthracene
CID 59090311
4-[4-(2-phenylphenyl)-6-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,3,5-triazin-2-yl]benzonitrile
CID 156547530
9-phenyl-10-[2-[4-(trifluoromethyl)phenyl]ethynyl]anthracene
CID 58730020
4-[4-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile
CID 70847205
9-[2-(4-phenylphenyl)phenyl]-10-[4-(4-phenylphenyl)phenyl]anthracene
CID 144568797
4-[4-(7,10-diphenylfluoranthen-3-yl)phenyl]benzonitrile
CID 70847246
3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 71519456
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
4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile
CID 138750094
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380

Frequently Asked Questions

What is the IUPAC name of 4-[2-[10-(2-phenylphenyl)anthracen-9-yl]ethynyl]benzonitrile?
The IUPAC name of 4-[2-[10-(2-phenylphenyl)anthracen-9-yl]ethynyl]benzonitrile (CID 58729956) is 4-[2-[10-(2-phenylphenyl)anthracen-9-yl]ethynyl]benzonitrile.
What is the SMILES notation for 4-[2-[10-(2-phenylphenyl)anthracen-9-yl]ethynyl]benzonitrile?
The canonical SMILES for 4-[2-[10-(2-phenylphenyl)anthracen-9-yl]ethynyl]benzonitrile is N#Cc1ccc(C#Cc2c3ccccc3c(-c3ccccc3-c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 4-[2-[10-(2-phenylphenyl)anthracen-9-yl]ethynyl]benzonitrile?
The InChIKey is RCKRZFSAIJYCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N/c36-24-26-20-18-25(19-21-26)22-23-31-29-13-5-8-16-33(29)35(34-17-9-6-14-30(31)34)32-15-7-4-12-28(32)27-10-2-1-3-11-27/h1-21H.
What are the key properties of 4-[2-[10-(2-phenylphenyl)anthracen-9-yl]ethynyl]benzonitrile?
4-[2-[10-(2-phenylphenyl)anthracen-9-yl]ethynyl]benzonitrile has a molecular weight of 455.56 g/mol, XLogP of 8.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[10-(2-phenylphenyl)anthracen-9-yl]ethynyl]benzonitrile is sourced from PubChem (CID 58729956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).