ethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene

C66H44 — CID 144660008

IUPACethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene
SMILESCC.c1ccc2c(c1)ccc1c2ccc2c3cc(-c4ccc5cc(-c6ccc7cc(-c8ccc9ccc%10c(ccc%11c%12ccccc%12ccc%11%10)c9c8)ccc7c6)ccc5c4)ccc3ccc21
InChIInChI=1S/C64H38.C2H6/c1-3-7-53-39(5-1)21-25-57-55(53)29-31-61-59(57)27-23-41-9-11-51(37-63(41)61)49-19-17-45-33-43(13-15-47(45)35-49)44-14-16-48-36-50(20-18-46(48)34-44)52-12-10-42-24-28-60-58-26-22-40-6-2-4-8-54(40)56(58)30-32-62(60)64(42)38-52;1-2/h1-38H;1-2H3
InChIKeyWAIVWXHSOBVRRT-UHFFFAOYSA-N
MW837.08 g/mol
LogP19.25
Rot. Bonds3

About ethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene

ethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene (PubChem CID 144660008) has the molecular formula C66H44 and a molecular weight of 837.08 g/mol. Its IUPAC name is ethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene.

Molecular Properties

Compound Nameethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene
PubChem CID144660008
Molecular FormulaC66H44
Molecular Weight837.08 g/mol
Exact Mass836.34
IUPAC Nameethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene
SMILESCC.c1ccc2c(c1)ccc1c2ccc2c3cc(-c4ccc5cc(-c6ccc7cc(-c8ccc9ccc%10c(ccc%11c%12ccccc%12ccc%11%10)c9c8)ccc7c6)ccc5c4)ccc3ccc21
InChIInChI=1S/C64H38.C2H6/c1-3-7-53-39(5-1)21-25-57-55(53)29-31-61-59(57)27-23-41-9-11-51(37-63(41)61)49-19-17-45-33-43(13-15-47(45)35-49)44-14-16-48-36-50(20-18-46(48)34-44)52-12-10-42-24-28-60-58-26-22-40-6-2-4-8-54(40)56(58)30-32-62(60)64(42)38-52;1-2/h1-38H;1-2H3
InChIKeyWAIVWXHSOBVRRT-UHFFFAOYSA-N
XLogP19.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.08
LogP ≤ 519.25
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-phenanthren-3-ylphenanthren-2-yl)chrysene
CID 123221048
3-(7-phenanthren-2-ylphenanthren-2-yl)chrysene
CID 123286443
2,7-di(phenanthren-2-yl)triphenylene
CID 58160997
3-chrysen-3-yl-9-phenylchrysene
CID 140818401
2-naphthalen-2-ylphenanthrene
CID 90738367
3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene
CID 123868192
ethane;3-(4-methylphenyl)phenanthrene
CID 142353065
ethane;7-phenanthren-3-yl-14-(6-phenylnaphthalen-2-yl)naphtho[1,2-b]phenanthrene
CID 143847463
9-(6-naphthalen-2-ylnaphthalen-2-yl)-10-phenanthren-3-ylanthracene
CID 58194365
2-(3-naphthalen-2-yl-5-triphenylen-2-ylphenyl)triphenylene
CID 123747688
9-benzo[a]anthracen-9-ylbenzo[a]anthracene
CID 123664298
N,N-diphenyl-4-(6-picen-2-ylnaphthalen-2-yl)aniline
CID 58511216

Frequently Asked Questions

What is the IUPAC name of ethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene?
The IUPAC name of ethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene (CID 144660008) is ethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene.
What is the SMILES notation for ethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene?
The canonical SMILES for ethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene is CC.c1ccc2c(c1)ccc1c2ccc2c3cc(-c4ccc5cc(-c6ccc7cc(-c8ccc9ccc%10c(ccc%11c%12ccccc%12ccc%11%10)c9c8)ccc7c6)ccc5c4)ccc3ccc21.
What is the InChIKey of ethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene?
The InChIKey is WAIVWXHSOBVRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38.C2H6/c1-3-7-53-39(5-1)21-25-57-55(53)29-31-61-59(57)27-23-41-9-11-51(37-63(41)61)49-19-17-45-33-43(13-15-47(45)35-49)44-14-16-48-36-50(20-18-46(48)34-44)52-12-10-42-24-28-60-58-26-22-40-6-2-4-8-54(40)56(58)30-32-62(60)64(42)38-52;1-2/h1-38H;1-2H3.
What are the key properties of ethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene?
ethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene has a molecular weight of 837.08 g/mol, XLogP of 19.25, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene is sourced from PubChem (CID 144660008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).