3-[4-[2-cyclohexyl-10-[4-(4-methyl-3-pyridinyl)phenyl]anthracen-9-yl]phenyl]-4-methylpyridine

C44H38N2 — CID 122642474

IUPAC3-[4-[2-cyclohexyl-10-[4-(4-methyl-3-pyridinyl)phenyl]anthracen-9-yl]phenyl]-4-methylpyridine
SMILESCc1ccncc1-c1ccc(-c2c3ccccc3c(-c3ccc(-c4cnccc4C)cc3)c3cc(C4CCCCC4)ccc23)cc1
InChIInChI=1S/C44H38N2/c1-29-22-24-45-27-41(29)32-12-16-34(17-13-32)43-37-10-6-7-11-38(37)44(35-18-14-33(15-19-35)42-28-46-25-23-30(42)2)40-26-36(20-21-39(40)43)31-8-4-3-5-9-31/h6-7,10-28,31H,3-5,8-9H2,1-2H3
InChIKeyFXPRFYUPWYWWQD-UHFFFAOYSA-N
MW594.80 g/mol
LogP12.12
Rot. Bonds5

About 3-[4-[2-cyclohexyl-10-[4-(4-methyl-3-pyridinyl)phenyl]anthracen-9-yl]phenyl]-4-methylpyridine

3-[4-[2-cyclohexyl-10-[4-(4-methyl-3-pyridinyl)phenyl]anthracen-9-yl]phenyl]-4-methylpyridine (PubChem CID 122642474) has the molecular formula C44H38N2 and a molecular weight of 594.80 g/mol. Its IUPAC name is 3-[4-[2-cyclohexyl-10-[4-(4-methyl-3-pyridinyl)phenyl]anthracen-9-yl]phenyl]-4-methylpyridine.

Molecular Properties

Compound Name3-[4-[2-cyclohexyl-10-[4-(4-methyl-3-pyridinyl)phenyl]anthracen-9-yl]phenyl]-4-methylpyridine
PubChem CID122642474
Molecular FormulaC44H38N2
Molecular Weight594.80 g/mol
Exact Mass594.30
IUPAC Name3-[4-[2-cyclohexyl-10-[4-(4-methyl-3-pyridinyl)phenyl]anthracen-9-yl]phenyl]-4-methylpyridine
SMILESCc1ccncc1-c1ccc(-c2c3ccccc3c(-c3ccc(-c4cnccc4C)cc3)c3cc(C4CCCCC4)ccc23)cc1
InChIInChI=1S/C44H38N2/c1-29-22-24-45-27-41(29)32-12-16-34(17-13-32)43-37-10-6-7-11-38(37)44(35-18-14-33(15-19-35)42-28-46-25-23-30(42)2)40-26-36(20-21-39(40)43)31-8-4-3-5-9-31/h6-7,10-28,31H,3-5,8-9H2,1-2H3
InChIKeyFXPRFYUPWYWWQD-UHFFFAOYSA-N
XLogP12.12
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.80
LogP ≤ 512.12
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-cyclohexyl-10-[4-(4-methyl-3-pyridinyl)phenyl]anthracen-9-yl]phenyl]-4-methylpyridine?
The IUPAC name of 3-[4-[2-cyclohexyl-10-[4-(4-methyl-3-pyridinyl)phenyl]anthracen-9-yl]phenyl]-4-methylpyridine (CID 122642474) is 3-[4-[2-cyclohexyl-10-[4-(4-methyl-3-pyridinyl)phenyl]anthracen-9-yl]phenyl]-4-methylpyridine.
What is the SMILES notation for 3-[4-[2-cyclohexyl-10-[4-(4-methyl-3-pyridinyl)phenyl]anthracen-9-yl]phenyl]-4-methylpyridine?
The canonical SMILES for 3-[4-[2-cyclohexyl-10-[4-(4-methyl-3-pyridinyl)phenyl]anthracen-9-yl]phenyl]-4-methylpyridine is Cc1ccncc1-c1ccc(-c2c3ccccc3c(-c3ccc(-c4cnccc4C)cc3)c3cc(C4CCCCC4)ccc23)cc1.
What is the InChIKey of 3-[4-[2-cyclohexyl-10-[4-(4-methyl-3-pyridinyl)phenyl]anthracen-9-yl]phenyl]-4-methylpyridine?
The InChIKey is FXPRFYUPWYWWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N2/c1-29-22-24-45-27-41(29)32-12-16-34(17-13-32)43-37-10-6-7-11-38(37)44(35-18-14-33(15-19-35)42-28-46-25-23-30(42)2)40-26-36(20-21-39(40)43)31-8-4-3-5-9-31/h6-7,10-28,31H,3-5,8-9H2,1-2H3.
What are the key properties of 3-[4-[2-cyclohexyl-10-[4-(4-methyl-3-pyridinyl)phenyl]anthracen-9-yl]phenyl]-4-methylpyridine?
3-[4-[2-cyclohexyl-10-[4-(4-methyl-3-pyridinyl)phenyl]anthracen-9-yl]phenyl]-4-methylpyridine has a molecular weight of 594.80 g/mol, XLogP of 12.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-cyclohexyl-10-[4-(4-methyl-3-pyridinyl)phenyl]anthracen-9-yl]phenyl]-4-methylpyridine is sourced from PubChem (CID 122642474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).