5-[6-[10-(4-butylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine-3-carbonitrile

C40H30N2 — CID 126542215

IUPAC5-[6-[10-(4-butylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine-3-carbonitrile
SMILESCCCCc1ccc(-c2c3ccccc3c(-c3ccc4cc(-c5cncc(C#N)c5)ccc4c3)c3ccccc23)cc1
InChIInChI=1S/C40H30N2/c1-2-3-8-27-13-15-29(16-14-27)39-35-9-4-6-11-37(35)40(38-12-7-5-10-36(38)39)33-20-19-30-22-32(18-17-31(30)23-33)34-21-28(24-41)25-42-26-34/h4-7,9-23,25-26H,2-3,8H2,1H3
InChIKeyDJUMHUKBZGDZMP-UHFFFAOYSA-N
MW538.69 g/mol
LogP10.76
Rot. Bonds6

About 5-[6-[10-(4-butylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine-3-carbonitrile

5-[6-[10-(4-butylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine-3-carbonitrile (PubChem CID 126542215) has the molecular formula C40H30N2 and a molecular weight of 538.69 g/mol. Its IUPAC name is 5-[6-[10-(4-butylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[6-[10-(4-butylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine-3-carbonitrile
PubChem CID126542215
Molecular FormulaC40H30N2
Molecular Weight538.69 g/mol
Exact Mass538.24
IUPAC Name5-[6-[10-(4-butylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine-3-carbonitrile
SMILESCCCCc1ccc(-c2c3ccccc3c(-c3ccc4cc(-c5cncc(C#N)c5)ccc4c3)c3ccccc23)cc1
InChIInChI=1S/C40H30N2/c1-2-3-8-27-13-15-29(16-14-27)39-35-9-4-6-11-37(35)40(38-12-7-5-10-36(38)39)33-20-19-30-22-32(18-17-31(30)23-33)34-21-28(24-41)25-42-26-34/h4-7,9-23,25-26H,2-3,8H2,1H3
InChIKeyDJUMHUKBZGDZMP-UHFFFAOYSA-N
XLogP10.76
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]pyridine-3-carbonitrile
CID 126502531
5-[3-[12-[3-(5-cyano-3-pyridinyl)phenyl]tetracen-5-yl]phenyl]pyridine-3-carbonitrile
CID 126542142
5-[4-[11-[4-(5-cyano-3-pyridinyl)phenyl]triphenylen-2-yl]phenyl]pyridine-3-carbonitrile
CID 126542126
4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]benzonitrile
CID 155456746
2-[6-(5-cyano-3-pyridinyl)naphthalen-2-yl]ethyl methanesulfonate
CID 86593848
5-[4-[10-[6-(5-cyano-3-pyridinyl)pyridazin-3-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile
CID 126541950
4-(6-nonylnaphthalen-2-yl)benzonitrile
CID 631985
3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzonitrile
CID 89026906
5-[4-[10-[10-[4-(5-isocyano-3-pyridinyl)phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile
CID 140768976
9-(4-ethylphenyl)-10-naphthalen-2-ylanthracene
CID 142403047
9-[7-naphthalen-2-yl-8-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]-10-(4-propylphenyl)anthracene
CID 144837246
5,11-bis(4-pentylphenyl)tetracene
CID 132571362

Frequently Asked Questions

What is the IUPAC name of 5-[6-[10-(4-butylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[6-[10-(4-butylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine-3-carbonitrile (CID 126542215) is 5-[6-[10-(4-butylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[6-[10-(4-butylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[6-[10-(4-butylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine-3-carbonitrile is CCCCc1ccc(-c2c3ccccc3c(-c3ccc4cc(-c5cncc(C#N)c5)ccc4c3)c3ccccc23)cc1.
What is the InChIKey of 5-[6-[10-(4-butylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine-3-carbonitrile?
The InChIKey is DJUMHUKBZGDZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N2/c1-2-3-8-27-13-15-29(16-14-27)39-35-9-4-6-11-37(35)40(38-12-7-5-10-36(38)39)33-20-19-30-22-32(18-17-31(30)23-33)34-21-28(24-41)25-42-26-34/h4-7,9-23,25-26H,2-3,8H2,1H3.
What are the key properties of 5-[6-[10-(4-butylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine-3-carbonitrile?
5-[6-[10-(4-butylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine-3-carbonitrile has a molecular weight of 538.69 g/mol, XLogP of 10.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[10-(4-butylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 126542215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).