3-phenyl-1-[12-(3-phenylprop-2-ynyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]prop-2-yn-1-one

C34H26O — CID 11419566

IUPAC3-phenyl-1-[12-(3-phenylprop-2-ynyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)c1cc2ccc1CCc1ccc(cc1CC#Cc1ccccc1)CC2
InChIInChI=1S/C34H26O/c35-34(23-18-27-10-5-2-6-11-27)33-25-29-15-14-28-16-19-30(21-22-31(33)20-17-29)32(24-28)13-7-12-26-8-3-1-4-9-26/h1-6,8-11,16-17,19-20,24-25H,13-15,21-22H2
InChIKeyLDQNAGSCYNTYIJ-UHFFFAOYSA-N
MW450.58 g/mol
LogP6.40
Rot. Bonds2

About 3-phenyl-1-[12-(3-phenylprop-2-ynyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]prop-2-yn-1-one

3-phenyl-1-[12-(3-phenylprop-2-ynyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]prop-2-yn-1-one (PubChem CID 11419566) has the molecular formula C34H26O and a molecular weight of 450.58 g/mol. Its IUPAC name is 3-phenyl-1-[12-(3-phenylprop-2-ynyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]prop-2-yn-1-one.

Molecular Properties

Compound Name3-phenyl-1-[12-(3-phenylprop-2-ynyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]prop-2-yn-1-one
PubChem CID11419566
Molecular FormulaC34H26O
Molecular Weight450.58 g/mol
Exact Mass450.20
IUPAC Name3-phenyl-1-[12-(3-phenylprop-2-ynyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)c1cc2ccc1CCc1ccc(cc1CC#Cc1ccccc1)CC2
InChIInChI=1S/C34H26O/c35-34(23-18-27-10-5-2-6-11-27)33-25-29-15-14-28-16-19-30(21-22-31(33)20-17-29)32(24-28)13-7-12-26-8-3-1-4-9-26/h1-6,8-11,16-17,19-20,24-25H,13-15,21-22H2
InChIKeyLDQNAGSCYNTYIJ-UHFFFAOYSA-N
XLogP6.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-phenyl-1-[12-(3-phenylprop-2-ynyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]prop-2-yn-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[12-(3-phenylprop-2-ynyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]prop-2-yn-1-one?
The IUPAC name of 3-phenyl-1-[12-(3-phenylprop-2-ynyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]prop-2-yn-1-one (CID 11419566) is 3-phenyl-1-[12-(3-phenylprop-2-ynyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]prop-2-yn-1-one.
What is the SMILES notation for 3-phenyl-1-[12-(3-phenylprop-2-ynyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]prop-2-yn-1-one?
The canonical SMILES for 3-phenyl-1-[12-(3-phenylprop-2-ynyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]prop-2-yn-1-one is O=C(C#Cc1ccccc1)c1cc2ccc1CCc1ccc(cc1CC#Cc1ccccc1)CC2.
What is the InChIKey of 3-phenyl-1-[12-(3-phenylprop-2-ynyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]prop-2-yn-1-one?
The InChIKey is LDQNAGSCYNTYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26O/c35-34(23-18-27-10-5-2-6-11-27)33-25-29-15-14-28-16-19-30(21-22-31(33)20-17-29)32(24-28)13-7-12-26-8-3-1-4-9-26/h1-6,8-11,16-17,19-20,24-25H,13-15,21-22H2.
What are the key properties of 3-phenyl-1-[12-(3-phenylprop-2-ynyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]prop-2-yn-1-one?
3-phenyl-1-[12-(3-phenylprop-2-ynyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]prop-2-yn-1-one has a molecular weight of 450.58 g/mol, XLogP of 6.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[12-(3-phenylprop-2-ynyl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]prop-2-yn-1-one is sourced from PubChem (CID 11419566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).