2-(6-phenanthren-2-ylpyren-1-yl)triphenylene

C48H28 — CID 176846459

IUPAC2-(6-phenanthren-2-ylpyren-1-yl)triphenylene
SMILESc1ccc2c(c1)ccc1cc(-c3ccc4ccc5c(-c6ccc7c8ccccc8c8ccccc8c7c6)ccc6ccc3c4c65)ccc12
InChIInChI=1S/C48H28/c1-2-8-35-29(7-1)13-14-32-27-33(19-23-36(32)35)37-21-15-30-18-26-45-38(22-16-31-17-25-44(37)47(30)48(31)45)34-20-24-43-41-11-4-3-9-39(41)40-10-5-6-12-42(40)46(43)28-34/h1-28H
InChIKeyJCPIUHZJHCMAIP-UHFFFAOYSA-N
MW604.75 g/mol
LogP13.68
Rot. Bonds2

About 2-(6-phenanthren-2-ylpyren-1-yl)triphenylene

2-(6-phenanthren-2-ylpyren-1-yl)triphenylene (PubChem CID 176846459) has the molecular formula C48H28 and a molecular weight of 604.75 g/mol. Its IUPAC name is 2-(6-phenanthren-2-ylpyren-1-yl)triphenylene.

Molecular Properties

Compound Name2-(6-phenanthren-2-ylpyren-1-yl)triphenylene
PubChem CID176846459
Molecular FormulaC48H28
Molecular Weight604.75 g/mol
Exact Mass604.22
IUPAC Name2-(6-phenanthren-2-ylpyren-1-yl)triphenylene
SMILESc1ccc2c(c1)ccc1cc(-c3ccc4ccc5c(-c6ccc7c8ccccc8c8ccccc8c7c6)ccc6ccc3c4c65)ccc12
InChIInChI=1S/C48H28/c1-2-8-35-29(7-1)13-14-32-27-33(19-23-36(32)35)37-21-15-30-18-26-45-38(22-16-31-17-25-44(37)47(30)48(31)45)34-20-24-43-41-11-4-3-9-39(41)40-10-5-6-12-42(40)46(43)28-34/h1-28H
InChIKeyJCPIUHZJHCMAIP-UHFFFAOYSA-N
XLogP13.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(6-phenanthren-2-ylpyren-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

Related Compounds

3-(6-chrysen-3-ylnaphthalen-2-yl)perylene
CID 140818378
2,7-di(phenanthren-2-yl)triphenylene
CID 58160997
1-(6-pyren-1-ylphenanthren-3-yl)pyrene
CID 142721789
1-(2-naphthalen-1-yl-10-phenanthren-9-ylanthracen-9-yl)pyrene
CID 58322883
3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene
CID 58454007
7-(6-phenylpyren-2-yl)benzo[a]anthracene
CID 177078612
26-(4-phenanthren-2-ylnaphthalen-1-yl)-13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene
CID 147403214
2-naphthalen-2-yl-6,12-di(phenanthren-2-yl)chrysene
CID 58511683
3-(7-phenanthren-2-ylphenanthren-2-yl)chrysene
CID 123286443
3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene
CID 123221048
7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
CID 59629654
2-[6,12-di(phenanthren-2-yl)chrysen-2-yl]-6,12-diphenylchrysene
CID 58501184

Frequently Asked Questions

What is the IUPAC name of 2-(6-phenanthren-2-ylpyren-1-yl)triphenylene?
The IUPAC name of 2-(6-phenanthren-2-ylpyren-1-yl)triphenylene (CID 176846459) is 2-(6-phenanthren-2-ylpyren-1-yl)triphenylene.
What is the SMILES notation for 2-(6-phenanthren-2-ylpyren-1-yl)triphenylene?
The canonical SMILES for 2-(6-phenanthren-2-ylpyren-1-yl)triphenylene is c1ccc2c(c1)ccc1cc(-c3ccc4ccc5c(-c6ccc7c8ccccc8c8ccccc8c7c6)ccc6ccc3c4c65)ccc12.
What is the InChIKey of 2-(6-phenanthren-2-ylpyren-1-yl)triphenylene?
The InChIKey is JCPIUHZJHCMAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28/c1-2-8-35-29(7-1)13-14-32-27-33(19-23-36(32)35)37-21-15-30-18-26-45-38(22-16-31-17-25-44(37)47(30)48(31)45)34-20-24-43-41-11-4-3-9-39(41)40-10-5-6-12-42(40)46(43)28-34/h1-28H.
What are the key properties of 2-(6-phenanthren-2-ylpyren-1-yl)triphenylene?
2-(6-phenanthren-2-ylpyren-1-yl)triphenylene has a molecular weight of 604.75 g/mol, XLogP of 13.68, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-phenanthren-2-ylpyren-1-yl)triphenylene is sourced from PubChem (CID 176846459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).