1,6-bis(2,6-dicyclopentylphenyl)pyrene

C48H50 — CID 149206447

IUPAC1,6-bis(2,6-dicyclopentylphenyl)pyrene
SMILESc1cc(C2CCCC2)c(-c2ccc3ccc4c(-c5c(C6CCCC6)cccc5C5CCCC5)ccc5ccc2c3c54)c(C2CCCC2)c1
InChIInChI=1S/C48H50/c1-2-12-31(11-1)37-19-9-20-38(32-13-3-4-14-32)47(37)43-29-25-35-24-28-42-44(30-26-36-23-27-41(43)45(35)46(36)42)48-39(33-15-5-6-16-33)21-10-22-40(48)34-17-7-8-18-34/h9-10,19-34H,1-8,11-18H2
InChIKeyXFSAOEMAEZNELX-UHFFFAOYSA-N
MW626.93 g/mol
LogP14.55
Rot. Bonds6

About 1,6-bis(2,6-dicyclopentylphenyl)pyrene

1,6-bis(2,6-dicyclopentylphenyl)pyrene (PubChem CID 149206447) has the molecular formula C48H50 and a molecular weight of 626.93 g/mol. Its IUPAC name is 1,6-bis(2,6-dicyclopentylphenyl)pyrene.

Molecular Properties

Compound Name1,6-bis(2,6-dicyclopentylphenyl)pyrene
PubChem CID149206447
Molecular FormulaC48H50
Molecular Weight626.93 g/mol
Exact Mass626.39
IUPAC Name1,6-bis(2,6-dicyclopentylphenyl)pyrene
SMILESc1cc(C2CCCC2)c(-c2ccc3ccc4c(-c5c(C6CCCC6)cccc5C5CCCC5)ccc5ccc2c3c54)c(C2CCCC2)c1
InChIInChI=1S/C48H50/c1-2-12-31(11-1)37-19-9-20-38(32-13-3-4-14-32)47(37)43-29-25-35-24-28-42-44(30-26-36-23-27-41(43)45(35)46(36)42)48-39(33-15-5-6-16-33)21-10-22-40(48)34-17-7-8-18-34/h9-10,19-34H,1-8,11-18H2
InChIKeyXFSAOEMAEZNELX-UHFFFAOYSA-N
XLogP14.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.93
LogP ≤ 514.55
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

1-cyclopentylpyrene
CID 101173318
1,2,4,5-tetrakis(2,6-dicyclohexylphenyl)benzene
CID 176589303
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CID 141325859
13-pyren-1-ylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 145350843
1,8-di(pyren-1-yl)pyrene
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1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 143933798
[1-(2-cyclohexylnaphthalen-1-yl)naphthalen-2-yl]phosphane
CID 155147383
5-cyclopentyl-1-methyl-2-(4-methylphenanthren-3-yl)quinolin-1-ium
CID 170405655
azane;2-cyclohexyl-1-nitrosonaphthalene
CID 88719595
1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene
CID 20596756
4-cyclopropylpyrene
CID 151298183
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(2-naphthalen-1-ylphenyl)naphthalen-1-amine
CID 170303000

Frequently Asked Questions

What is the IUPAC name of 1,6-bis(2,6-dicyclopentylphenyl)pyrene?
The IUPAC name of 1,6-bis(2,6-dicyclopentylphenyl)pyrene (CID 149206447) is 1,6-bis(2,6-dicyclopentylphenyl)pyrene.
What is the SMILES notation for 1,6-bis(2,6-dicyclopentylphenyl)pyrene?
The canonical SMILES for 1,6-bis(2,6-dicyclopentylphenyl)pyrene is c1cc(C2CCCC2)c(-c2ccc3ccc4c(-c5c(C6CCCC6)cccc5C5CCCC5)ccc5ccc2c3c54)c(C2CCCC2)c1.
What is the InChIKey of 1,6-bis(2,6-dicyclopentylphenyl)pyrene?
The InChIKey is XFSAOEMAEZNELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50/c1-2-12-31(11-1)37-19-9-20-38(32-13-3-4-14-32)47(37)43-29-25-35-24-28-42-44(30-26-36-23-27-41(43)45(35)46(36)42)48-39(33-15-5-6-16-33)21-10-22-40(48)34-17-7-8-18-34/h9-10,19-34H,1-8,11-18H2.
What are the key properties of 1,6-bis(2,6-dicyclopentylphenyl)pyrene?
1,6-bis(2,6-dicyclopentylphenyl)pyrene has a molecular weight of 626.93 g/mol, XLogP of 14.55, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(2,6-dicyclopentylphenyl)pyrene is sourced from PubChem (CID 149206447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).