1-picen-2-ylpicene

C44H26 — CID 173311295

IUPAC1-picen-2-ylpicene
SMILESc1ccc2c(c1)ccc1c2ccc2c3cc(-c4cccc5ccc6c7ccc8ccccc8c7ccc6c45)ccc3ccc21
InChIInChI=1S/C44H26/c1-3-9-32-27(6-1)14-18-37-35(32)22-23-41-39(37)20-16-29-12-13-31(26-43(29)41)34-11-5-8-30-17-21-40-38-19-15-28-7-2-4-10-33(28)36(38)24-25-42(40)44(30)34/h1-26H
InChIKeyCLIUVGWQUJBTCQ-UHFFFAOYSA-N
MW554.69 g/mol
LogP12.58
Rot. Bonds1

About 1-picen-2-ylpicene

1-picen-2-ylpicene (PubChem CID 173311295) has the molecular formula C44H26 and a molecular weight of 554.69 g/mol. Its IUPAC name is 1-picen-2-ylpicene.

Molecular Properties

Compound Name1-picen-2-ylpicene
PubChem CID173311295
Molecular FormulaC44H26
Molecular Weight554.69 g/mol
Exact Mass554.20
IUPAC Name1-picen-2-ylpicene
SMILESc1ccc2c(c1)ccc1c2ccc2c3cc(-c4cccc5ccc6c7ccc8ccccc8c7ccc6c45)ccc3ccc21
InChIInChI=1S/C44H26/c1-3-9-32-27(6-1)14-18-37-35(32)22-23-41-39(37)20-16-29-12-13-31(26-43(29)41)34-11-5-8-30-17-21-40-38-19-15-28-7-2-4-10-33(28)36(38)24-25-42(40)44(30)34/h1-26H
InChIKeyCLIUVGWQUJBTCQ-UHFFFAOYSA-N
XLogP12.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-(6-chrysen-3-ylnaphthalen-2-yl)perylene
CID 140818378
16-anthracen-2-ylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 173099138
2-(4-chrysen-4-ylphenyl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 157471965
1,6-bis(3-phenanthren-4-ylphenyl)pyrene
CID 170778700
2-(6-phenanthren-2-ylpyren-1-yl)triphenylene
CID 176846459
3-[9-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]chrysen-4-yl]dibenzofuran
CID 174177940
25-(2-phenylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1,3,5,7(17),8,10,12(34),13,15,18,20,22(33),23(28),24,26,29,31-heptadecaene
CID 123683020
N-(4-chrysen-4-ylphenyl)-4-naphthalen-2-yl-N-phenylaniline
CID 170136400
3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene
CID 123221048
3-(7-phenanthren-2-ylphenanthren-2-yl)chrysene
CID 123286443
3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene
CID 58454007
1-(6-pyren-1-ylphenanthren-3-yl)pyrene
CID 142721789

Frequently Asked Questions

What is the IUPAC name of 1-picen-2-ylpicene?
The IUPAC name of 1-picen-2-ylpicene (CID 173311295) is 1-picen-2-ylpicene.
What is the SMILES notation for 1-picen-2-ylpicene?
The canonical SMILES for 1-picen-2-ylpicene is c1ccc2c(c1)ccc1c2ccc2c3cc(-c4cccc5ccc6c7ccc8ccccc8c7ccc6c45)ccc3ccc21.
What is the InChIKey of 1-picen-2-ylpicene?
The InChIKey is CLIUVGWQUJBTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26/c1-3-9-32-27(6-1)14-18-37-35(32)22-23-41-39(37)20-16-29-12-13-31(26-43(29)41)34-11-5-8-30-17-21-40-38-19-15-28-7-2-4-10-33(28)36(38)24-25-42(40)44(30)34/h1-26H.
What are the key properties of 1-picen-2-ylpicene?
1-picen-2-ylpicene has a molecular weight of 554.69 g/mol, XLogP of 12.58, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-picen-2-ylpicene is sourced from PubChem (CID 173311295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).