3-[4-(1-cyanophenanthren-3-yl)butyl]phenanthrene-1-carbonitrile

C34H24N2 — CID 2817202

IUPAC3-[4-(1-cyanophenanthren-3-yl)butyl]phenanthrene-1-carbonitrile
SMILESN#Cc1cc(CCCCc2cc(C#N)c3ccc4ccccc4c3c2)cc2c1ccc1ccccc12
InChIInChI=1S/C34H24N2/c35-21-27-17-23(19-33-29-11-5-3-9-25(29)13-15-31(27)33)7-1-2-8-24-18-28(22-36)32-16-14-26-10-4-6-12-30(26)34(32)20-24/h3-6,9-20H,1-2,7-8H2
InChIKeyOTUREDHHLRCVDI-UHFFFAOYSA-N
MW460.58 g/mol
LogP8.61
Rot. Bonds5

About 3-[4-(1-cyanophenanthren-3-yl)butyl]phenanthrene-1-carbonitrile

3-[4-(1-cyanophenanthren-3-yl)butyl]phenanthrene-1-carbonitrile (PubChem CID 2817202) has the molecular formula C34H24N2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 3-[4-(1-cyanophenanthren-3-yl)butyl]phenanthrene-1-carbonitrile.

Molecular Properties

Compound Name3-[4-(1-cyanophenanthren-3-yl)butyl]phenanthrene-1-carbonitrile
PubChem CID2817202
Molecular FormulaC34H24N2
Molecular Weight460.58 g/mol
Exact Mass460.19
IUPAC Name3-[4-(1-cyanophenanthren-3-yl)butyl]phenanthrene-1-carbonitrile
SMILESN#Cc1cc(CCCCc2cc(C#N)c3ccc4ccccc4c3c2)cc2c1ccc1ccccc12
InChIInChI=1S/C34H24N2/c35-21-27-17-23(19-33-29-11-5-3-9-25(29)13-15-31(27)33)7-1-2-8-24-18-28(22-36)32-16-14-26-10-4-6-12-30(26)34(32)20-24/h3-6,9-20H,1-2,7-8H2
InChIKeyOTUREDHHLRCVDI-UHFFFAOYSA-N
XLogP8.61
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-cyanophenanthren-3-yl)butyl]phenanthrene-1-carbonitrile?
The IUPAC name of 3-[4-(1-cyanophenanthren-3-yl)butyl]phenanthrene-1-carbonitrile (CID 2817202) is 3-[4-(1-cyanophenanthren-3-yl)butyl]phenanthrene-1-carbonitrile.
What is the SMILES notation for 3-[4-(1-cyanophenanthren-3-yl)butyl]phenanthrene-1-carbonitrile?
The canonical SMILES for 3-[4-(1-cyanophenanthren-3-yl)butyl]phenanthrene-1-carbonitrile is N#Cc1cc(CCCCc2cc(C#N)c3ccc4ccccc4c3c2)cc2c1ccc1ccccc12.
What is the InChIKey of 3-[4-(1-cyanophenanthren-3-yl)butyl]phenanthrene-1-carbonitrile?
The InChIKey is OTUREDHHLRCVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N2/c35-21-27-17-23(19-33-29-11-5-3-9-25(29)13-15-31(27)33)7-1-2-8-24-18-28(22-36)32-16-14-26-10-4-6-12-30(26)34(32)20-24/h3-6,9-20H,1-2,7-8H2.
What are the key properties of 3-[4-(1-cyanophenanthren-3-yl)butyl]phenanthrene-1-carbonitrile?
3-[4-(1-cyanophenanthren-3-yl)butyl]phenanthrene-1-carbonitrile has a molecular weight of 460.58 g/mol, XLogP of 8.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-cyanophenanthren-3-yl)butyl]phenanthrene-1-carbonitrile is sourced from PubChem (CID 2817202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).