ethane;methanamine;(1E)-2-methylidene-1-[2-(2-methylphenyl)ethylidene]phenanthrene

C29H37N — CID 143802559

IUPACethane;methanamine;(1E)-2-methylidene-1-[2-(2-methylphenyl)ethylidene]phenanthrene
SMILESC=c1ccc2c(ccc3ccccc32)/c1=C/Cc1ccccc1C.CC.CC.CN
InChIInChI=1S/C24H20.2C2H6.CH5N/c1-17-7-3-4-8-19(17)12-15-21-18(2)11-14-24-22-10-6-5-9-20(22)13-16-23(21)24;3*1-2/h3-11,13-16H,2,12H2,1H3;2*1-2H3;2H2,1H3/b21-15+;;;
InChIKeyPQLNPHKJYAAQCV-FMRCQAOHSA-N
MW399.62 g/mol
LogP6.36
Rot. Bonds2

About ethane;methanamine;(1E)-2-methylidene-1-[2-(2-methylphenyl)ethylidene]phenanthrene

ethane;methanamine;(1E)-2-methylidene-1-[2-(2-methylphenyl)ethylidene]phenanthrene (PubChem CID 143802559) has the molecular formula C29H37N and a molecular weight of 399.62 g/mol. Its IUPAC name is ethane;methanamine;(1E)-2-methylidene-1-[2-(2-methylphenyl)ethylidene]phenanthrene.

Molecular Properties

Compound Nameethane;methanamine;(1E)-2-methylidene-1-[2-(2-methylphenyl)ethylidene]phenanthrene
PubChem CID143802559
Molecular FormulaC29H37N
Molecular Weight399.62 g/mol
Exact Mass399.29
IUPAC Nameethane;methanamine;(1E)-2-methylidene-1-[2-(2-methylphenyl)ethylidene]phenanthrene
SMILESC=c1ccc2c(ccc3ccccc32)/c1=C/Cc1ccccc1C.CC.CC.CN
InChIInChI=1S/C24H20.2C2H6.CH5N/c1-17-7-3-4-8-19(17)12-15-21-18(2)11-14-24-22-10-6-5-9-20(22)13-16-23(21)24;3*1-2/h3-11,13-16H,2,12H2,1H3;2*1-2H3;2H2,1H3/b21-15+;;;
InChIKeyPQLNPHKJYAAQCV-FMRCQAOHSA-N
XLogP6.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;methanamine;(1E)-2-methylidene-1-[2-(2-methylphenyl)ethylidene]phenanthrene?
The IUPAC name of ethane;methanamine;(1E)-2-methylidene-1-[2-(2-methylphenyl)ethylidene]phenanthrene (CID 143802559) is ethane;methanamine;(1E)-2-methylidene-1-[2-(2-methylphenyl)ethylidene]phenanthrene.
What is the SMILES notation for ethane;methanamine;(1E)-2-methylidene-1-[2-(2-methylphenyl)ethylidene]phenanthrene?
The canonical SMILES for ethane;methanamine;(1E)-2-methylidene-1-[2-(2-methylphenyl)ethylidene]phenanthrene is C=c1ccc2c(ccc3ccccc32)/c1=C/Cc1ccccc1C.CC.CC.CN.
What is the InChIKey of ethane;methanamine;(1E)-2-methylidene-1-[2-(2-methylphenyl)ethylidene]phenanthrene?
The InChIKey is PQLNPHKJYAAQCV-FMRCQAOHSA-N. The full InChI is InChI=1S/C24H20.2C2H6.CH5N/c1-17-7-3-4-8-19(17)12-15-21-18(2)11-14-24-22-10-6-5-9-20(22)13-16-23(21)24;3*1-2/h3-11,13-16H,2,12H2,1H3;2*1-2H3;2H2,1H3/b21-15+;;;.
What are the key properties of ethane;methanamine;(1E)-2-methylidene-1-[2-(2-methylphenyl)ethylidene]phenanthrene?
ethane;methanamine;(1E)-2-methylidene-1-[2-(2-methylphenyl)ethylidene]phenanthrene has a molecular weight of 399.62 g/mol, XLogP of 6.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanamine;(1E)-2-methylidene-1-[2-(2-methylphenyl)ethylidene]phenanthrene is sourced from PubChem (CID 143802559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).