3-(6-chrysen-3-ylnaphthalen-2-yl)perylene

C48H28 — CID 140818378

IUPAC3-(6-chrysen-3-ylnaphthalen-2-yl)perylene
SMILESc1ccc2c(c1)ccc1c3cc(-c4ccc5cc(-c6ccc7c8cccc9cccc(c%10cccc6c%107)c98)ccc5c4)ccc3ccc21
InChIInChI=1S/C48H28/c1-2-9-37-29(6-1)20-23-40-39(37)22-21-30-14-15-35(28-46(30)40)33-16-17-34-27-36(19-18-32(34)26-33)38-24-25-45-43-11-4-8-31-7-3-10-42(47(31)43)44-13-5-12-41(38)48(44)45/h1-28H
InChIKeySOXWHVRNSNHDGF-UHFFFAOYSA-N
MW604.75 g/mol
LogP13.68
Rot. Bonds2

About 3-(6-chrysen-3-ylnaphthalen-2-yl)perylene

3-(6-chrysen-3-ylnaphthalen-2-yl)perylene (PubChem CID 140818378) has the molecular formula C48H28 and a molecular weight of 604.75 g/mol. Its IUPAC name is 3-(6-chrysen-3-ylnaphthalen-2-yl)perylene.

Molecular Properties

Compound Name3-(6-chrysen-3-ylnaphthalen-2-yl)perylene
PubChem CID140818378
Molecular FormulaC48H28
Molecular Weight604.75 g/mol
Exact Mass604.22
IUPAC Name3-(6-chrysen-3-ylnaphthalen-2-yl)perylene
SMILESc1ccc2c(c1)ccc1c3cc(-c4ccc5cc(-c6ccc7c8cccc9cccc(c%10cccc6c%107)c98)ccc5c4)ccc3ccc21
InChIInChI=1S/C48H28/c1-2-9-37-29(6-1)20-23-40-39(37)22-21-30-14-15-35(28-46(30)40)33-16-17-34-27-36(19-18-32(34)26-33)38-24-25-45-43-11-4-8-31-7-3-10-42(47(31)43)44-13-5-12-41(38)48(44)45/h1-28H
InChIKeySOXWHVRNSNHDGF-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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-(7-chrysen-3-yl-9,9-dimethylfluoren-2-yl)perylene
CID 123741109
2-(6-phenanthren-2-ylpyren-1-yl)triphenylene
CID 176846459
1-picen-2-ylpicene
CID 173311295
1-(6-pyren-1-ylphenanthren-3-yl)pyrene
CID 142721789
5-[3-(3-benzo[c]phenanthren-6-ylphenyl)phenyl]benzo[c]phenanthrene;5-[3-(4-naphthalen-2-ylphenyl)phenyl]benzo[c]phenanthrene;21-[3-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]phenyl]pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;21-[4-(4-phenanthren-9-ylnaphthalen-1-yl)naphthalen-1-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;5-[6-(3-phenanthren-9-ylphenyl)naphthalen-2-yl]benzo[c]phenanthrene
CID 162264958
3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene
CID 58454007
10-naphthalen-2-yl-21-(3-naphthalen-1-ylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 59629400
10-naphthalen-1-yl-21-(4-naphthalen-2-ylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 59629430
ethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene
CID 144660008
2-(5,8-dinaphthalen-1-ylnaphthalen-2-yl)triphenylene;2-(5,8-dinaphthalen-2-ylnaphthalen-2-yl)triphenylene;2-(5-naphthalen-1-yl-8-naphthalen-2-ylnaphthalen-2-yl)triphenylene
CID 161163611
3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene
CID 123221048
3-(7-phenanthren-2-ylphenanthren-2-yl)chrysene
CID 123286443

Frequently Asked Questions

What is the IUPAC name of 3-(6-chrysen-3-ylnaphthalen-2-yl)perylene?
The IUPAC name of 3-(6-chrysen-3-ylnaphthalen-2-yl)perylene (CID 140818378) is 3-(6-chrysen-3-ylnaphthalen-2-yl)perylene.
What is the SMILES notation for 3-(6-chrysen-3-ylnaphthalen-2-yl)perylene?
The canonical SMILES for 3-(6-chrysen-3-ylnaphthalen-2-yl)perylene is c1ccc2c(c1)ccc1c3cc(-c4ccc5cc(-c6ccc7c8cccc9cccc(c%10cccc6c%107)c98)ccc5c4)ccc3ccc21.
What is the InChIKey of 3-(6-chrysen-3-ylnaphthalen-2-yl)perylene?
The InChIKey is SOXWHVRNSNHDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28/c1-2-9-37-29(6-1)20-23-40-39(37)22-21-30-14-15-35(28-46(30)40)33-16-17-34-27-36(19-18-32(34)26-33)38-24-25-45-43-11-4-8-31-7-3-10-42(47(31)43)44-13-5-12-41(38)48(44)45/h1-28H.
What are the key properties of 3-(6-chrysen-3-ylnaphthalen-2-yl)perylene?
3-(6-chrysen-3-ylnaphthalen-2-yl)perylene 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 3-(6-chrysen-3-ylnaphthalen-2-yl)perylene is sourced from PubChem (CID 140818378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).