ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-diphenylpyrene

C36H30 — CID 143388632

IUPACethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-diphenylpyrene
SMILESC=C/C=C(\C=C)c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)ccc4ccc1c2c43.CC
InChIInChI=1S/C34H24.C2H6/c1-3-11-23(4-2)31-22-32(25-14-9-6-10-15-25)30-21-20-28-27(24-12-7-5-8-13-24)18-16-26-17-19-29(31)34(30)33(26)28;1-2/h3-22H,1-2H2;1-2H3/b23-11+;
InChIKeyALGGESJQGBHLPW-YDLOHEMZSA-N
MW462.64 g/mol
LogP10.70
Rot. Bonds5

About ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-diphenylpyrene

ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-diphenylpyrene (PubChem CID 143388632) has the molecular formula C36H30 and a molecular weight of 462.64 g/mol. Its IUPAC name is ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-diphenylpyrene.

Molecular Properties

Compound Nameethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-diphenylpyrene
PubChem CID143388632
Molecular FormulaC36H30
Molecular Weight462.64 g/mol
Exact Mass462.23
IUPAC Nameethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-diphenylpyrene
SMILESC=C/C=C(\C=C)c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)ccc4ccc1c2c43.CC
InChIInChI=1S/C34H24.C2H6/c1-3-11-23(4-2)31-22-32(25-14-9-6-10-15-25)30-21-20-28-27(24-12-7-5-8-13-24)18-16-26-17-19-29(31)34(30)33(26)28;1-2/h3-22H,1-2H2;1-2H3/b23-11+;
InChIKeyALGGESJQGBHLPW-YDLOHEMZSA-N
XLogP10.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-diphenylpyrene?
The IUPAC name of ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-diphenylpyrene (CID 143388632) is ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-diphenylpyrene.
What is the SMILES notation for ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-diphenylpyrene?
The canonical SMILES for ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-diphenylpyrene is C=C/C=C(\C=C)c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)ccc4ccc1c2c43.CC.
What is the InChIKey of ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-diphenylpyrene?
The InChIKey is ALGGESJQGBHLPW-YDLOHEMZSA-N. The full InChI is InChI=1S/C34H24.C2H6/c1-3-11-23(4-2)31-22-32(25-14-9-6-10-15-25)30-21-20-28-27(24-12-7-5-8-13-24)18-16-26-17-19-29(31)34(30)33(26)28;1-2/h3-22H,1-2H2;1-2H3/b23-11+;.
What are the key properties of ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-diphenylpyrene?
ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-diphenylpyrene has a molecular weight of 462.64 g/mol, XLogP of 10.70, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-diphenylpyrene is sourced from PubChem (CID 143388632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).