3-[10-[4-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]benzonitrile

C42H29N — CID 89026938

IUPAC3-[10-[4-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]benzonitrile
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4c5ccccc5c(-c5cccc(C#N)c5)c5ccccc45)cc3)cc21
InChIInChI=1S/C42H29N/c1-42(2)38-17-8-7-12-32(38)33-23-22-30(25-39(33)42)28-18-20-29(21-19-28)40-34-13-3-5-15-36(34)41(37-16-6-4-14-35(37)40)31-11-9-10-27(24-31)26-43/h3-25H,1-2H3
InChIKeyVXBIMTCSAIIEBL-UHFFFAOYSA-N
MW547.70 g/mol
LogP11.17
Rot. Bonds3

About 3-[10-[4-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]benzonitrile

3-[10-[4-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]benzonitrile (PubChem CID 89026938) has the molecular formula C42H29N and a molecular weight of 547.70 g/mol. Its IUPAC name is 3-[10-[4-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]benzonitrile.

Molecular Properties

Compound Name3-[10-[4-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]benzonitrile
PubChem CID89026938
Molecular FormulaC42H29N
Molecular Weight547.70 g/mol
Exact Mass547.23
IUPAC Name3-[10-[4-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]benzonitrile
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4c5ccccc5c(-c5cccc(C#N)c5)c5ccccc45)cc3)cc21
InChIInChI=1S/C42H29N/c1-42(2)38-17-8-7-12-32(38)33-23-22-30(25-39(33)42)28-18-20-29(21-19-28)40-34-13-3-5-15-36(34)41(37-16-6-4-14-35(37)40)31-11-9-10-27(24-31)26-43/h3-25H,1-2H3
InChIKeyVXBIMTCSAIIEBL-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-[4-[10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]phenyl]benzonitrile
CID 167178488
9-(9,9-dimethylfluoren-2-yl)-10-(3-phenylphenyl)anthracene
CID 58782801
9-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-10-[10-(3-phenylphenyl)anthracen-9-yl]anthracene
CID 20822243
9-(9,9-dimethyl-7-phenylfluoren-2-yl)-10-phenylanthracene
CID 20822329
9-(9,9-dimethylfluoren-2-yl)-2-phenyl-10-[3-(4-phenylphenyl)phenyl]anthracene
CID 59194700
9-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-10-phenylanthracene
CID 123170824
9-[9,9-dimethyl-7-[10-[10-(3-phenylphenyl)anthracen-9-yl]anthracen-9-yl]fluoren-2-yl]-10-(3-phenylphenyl)anthracene
CID 20822310
13-[4-(9,9-dimethylfluoren-2-yl)phenyl]-5-phenylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaene
CID 58160934
5-(9,9-dimethylfluoren-2-yl)-13-[4-(9,9-dimethylfluoren-2-yl)phenyl]pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaene
CID 59156217
4-[10-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]anthracen-9-yl]phenol
CID 154533323
9-(9,9-dimethylfluoren-3-yl)-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylanthracene
CID 59195039
9-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-ylanthracene;9-(9,9-dimethylfluoren-2-yl)-10-phenylanthracene;9,10-diphenylanthracene
CID 159887994

Frequently Asked Questions

What is the IUPAC name of 3-[10-[4-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]benzonitrile?
The IUPAC name of 3-[10-[4-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]benzonitrile (CID 89026938) is 3-[10-[4-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]benzonitrile.
What is the SMILES notation for 3-[10-[4-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]benzonitrile?
The canonical SMILES for 3-[10-[4-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]benzonitrile is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4c5ccccc5c(-c5cccc(C#N)c5)c5ccccc45)cc3)cc21.
What is the InChIKey of 3-[10-[4-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]benzonitrile?
The InChIKey is VXBIMTCSAIIEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N/c1-42(2)38-17-8-7-12-32(38)33-23-22-30(25-39(33)42)28-18-20-29(21-19-28)40-34-13-3-5-15-36(34)41(37-16-6-4-14-35(37)40)31-11-9-10-27(24-31)26-43/h3-25H,1-2H3.
What are the key properties of 3-[10-[4-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]benzonitrile?
3-[10-[4-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]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-[10-[4-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]benzonitrile is sourced from PubChem (CID 89026938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).