1,2,3-tri(cyclopenta-1,3-dien-1-yl)triphenylene

C33H24 — CID 175106431

IUPAC1,2,3-tri(cyclopenta-1,3-dien-1-yl)triphenylene
SMILESC1=CCC(c2cc3c4ccccc4c4ccccc4c3c(C3=CC=CC3)c2C2=CC=CC2)=C1
InChIInChI=1S/C33H24/c1-2-12-22(11-1)29-21-30-27-19-8-7-17-25(27)26-18-9-10-20-28(26)33(30)32(24-15-5-6-16-24)31(29)23-13-3-4-14-23/h1-11,13,15,17-21H,12,14,16H2
InChIKeyXLGURIPNCQRBFP-UHFFFAOYSA-N
MW420.56 g/mol
LogP9.18
Rot. Bonds3

About 1,2,3-tri(cyclopenta-1,3-dien-1-yl)triphenylene

1,2,3-tri(cyclopenta-1,3-dien-1-yl)triphenylene (PubChem CID 175106431) has the molecular formula C33H24 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1,2,3-tri(cyclopenta-1,3-dien-1-yl)triphenylene.

Molecular Properties

Compound Name1,2,3-tri(cyclopenta-1,3-dien-1-yl)triphenylene
PubChem CID175106431
Molecular FormulaC33H24
Molecular Weight420.56 g/mol
Exact Mass420.19
IUPAC Name1,2,3-tri(cyclopenta-1,3-dien-1-yl)triphenylene
SMILESC1=CCC(c2cc3c4ccccc4c4ccccc4c3c(C3=CC=CC3)c2C2=CC=CC2)=C1
InChIInChI=1S/C33H24/c1-2-12-22(11-1)29-21-30-27-19-8-7-17-25(27)26-18-9-10-20-28(26)33(30)32(24-15-5-6-16-24)31(29)23-13-3-4-14-23/h1-11,13,15,17-21H,12,14,16H2
InChIKeyXLGURIPNCQRBFP-UHFFFAOYSA-N
XLogP9.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,2,3-tri(cyclopenta-1,3-dien-1-yl)triphenylene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tri(cyclopenta-1,3-dien-1-yl)triphenylene?
The IUPAC name of 1,2,3-tri(cyclopenta-1,3-dien-1-yl)triphenylene (CID 175106431) is 1,2,3-tri(cyclopenta-1,3-dien-1-yl)triphenylene.
What is the SMILES notation for 1,2,3-tri(cyclopenta-1,3-dien-1-yl)triphenylene?
The canonical SMILES for 1,2,3-tri(cyclopenta-1,3-dien-1-yl)triphenylene is C1=CCC(c2cc3c4ccccc4c4ccccc4c3c(C3=CC=CC3)c2C2=CC=CC2)=C1.
What is the InChIKey of 1,2,3-tri(cyclopenta-1,3-dien-1-yl)triphenylene?
The InChIKey is XLGURIPNCQRBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24/c1-2-12-22(11-1)29-21-30-27-19-8-7-17-25(27)26-18-9-10-20-28(26)33(30)32(24-15-5-6-16-24)31(29)23-13-3-4-14-23/h1-11,13,15,17-21H,12,14,16H2.
What are the key properties of 1,2,3-tri(cyclopenta-1,3-dien-1-yl)triphenylene?
1,2,3-tri(cyclopenta-1,3-dien-1-yl)triphenylene has a molecular weight of 420.56 g/mol, XLogP of 9.18, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tri(cyclopenta-1,3-dien-1-yl)triphenylene is sourced from PubChem (CID 175106431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).