2,5,8,11-tetra(chrysen-6-yl)perylene

C92H52 — CID 58435355

IUPAC2,5,8,11-tetra(chrysen-6-yl)perylene
SMILESc1ccc2c(c1)ccc1c3ccccc3c(-c3cc4cc(-c5cc6c7ccccc7ccc6c6ccccc56)cc5c6cc(-c7cc8c9ccccc9ccc8c8ccccc78)cc7cc(-c8cc9c%10ccccc%10ccc9c9ccccc89)cc(c(c3)c45)c76)cc21
InChIInChI=1S/C92H52/c1-5-21-63-53(17-1)33-37-75-67-25-9-13-29-71(67)79(49-83(63)75)57-41-61-42-58(80-50-84-64-22-6-2-18-54(64)34-38-76(84)68-26-10-14-30-72(68)80)47-89-90-48-60(82-52-86-66-24-8-4-20-56(66)36-40-78(86)70-28-12-16-32-74(70)82)44-62-43-59(46-88(92(62)90)87(45-57)91(61)89)81-51-85-65-23-7-3-19-55(65)35-39-77(85)69-27-11-15-31-73(69)81/h1-52H
InChIKeyRSASRSMFRRFXJD-UHFFFAOYSA-N
MW1157.43 g/mol
LogP26.24
Rot. Bonds4

About 2,5,8,11-tetra(chrysen-6-yl)perylene

2,5,8,11-tetra(chrysen-6-yl)perylene (PubChem CID 58435355) has the molecular formula C92H52 and a molecular weight of 1157.43 g/mol. Its IUPAC name is 2,5,8,11-tetra(chrysen-6-yl)perylene.

Molecular Properties

Compound Name2,5,8,11-tetra(chrysen-6-yl)perylene
PubChem CID58435355
Molecular FormulaC92H52
Molecular Weight1157.43 g/mol
Exact Mass1156.41
IUPAC Name2,5,8,11-tetra(chrysen-6-yl)perylene
SMILESc1ccc2c(c1)ccc1c3ccccc3c(-c3cc4cc(-c5cc6c7ccccc7ccc6c6ccccc56)cc5c6cc(-c7cc8c9ccccc9ccc8c8ccccc78)cc7cc(-c8cc9c%10ccccc%10ccc9c9ccccc89)cc(c(c3)c45)c76)cc21
InChIInChI=1S/C92H52/c1-5-21-63-53(17-1)33-37-75-67-25-9-13-29-71(67)79(49-83(63)75)57-41-61-42-58(80-50-84-64-22-6-2-18-54(64)34-38-76(84)68-26-10-14-30-72(68)80)47-89-90-48-60(82-52-86-66-24-8-4-20-56(66)36-40-78(86)70-28-12-16-32-74(70)82)44-62-43-59(46-88(92(62)90)87(45-57)91(61)89)81-51-85-65-23-7-3-19-55(65)35-39-77(85)69-27-11-15-31-73(69)81/h1-52H
InChIKeyRSASRSMFRRFXJD-UHFFFAOYSA-N
XLogP26.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001157.43
LogP ≤ 526.24
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

2-naphthalen-2-yl-6,12-di(phenanthren-2-yl)chrysene
CID 58511683
10,21-dinaphthalen-2-ylpentacyclo[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 59629389
2,7-di(phenanthren-2-yl)triphenylene
CID 58160997
2-[6,12-di(phenanthren-2-yl)chrysen-2-yl]-6,12-diphenylchrysene
CID 58501184
4-phenanthren-9-ylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaene
CID 167410426
2-(6-phenanthren-2-ylpyren-1-yl)triphenylene
CID 176846459
10-naphthalen-2-yl-21-(4-phenylphenyl)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 59629422
3,10-di(chrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
CID 123204707
3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene
CID 123221048
3-(7-phenanthren-2-ylphenanthren-2-yl)chrysene
CID 123286443
2,8-di(chrysen-6-yl)dibenzofuran
CID 87692920
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

Frequently Asked Questions

What is the IUPAC name of 2,5,8,11-tetra(chrysen-6-yl)perylene?
The IUPAC name of 2,5,8,11-tetra(chrysen-6-yl)perylene (CID 58435355) is 2,5,8,11-tetra(chrysen-6-yl)perylene.
What is the SMILES notation for 2,5,8,11-tetra(chrysen-6-yl)perylene?
The canonical SMILES for 2,5,8,11-tetra(chrysen-6-yl)perylene is c1ccc2c(c1)ccc1c3ccccc3c(-c3cc4cc(-c5cc6c7ccccc7ccc6c6ccccc56)cc5c6cc(-c7cc8c9ccccc9ccc8c8ccccc78)cc7cc(-c8cc9c%10ccccc%10ccc9c9ccccc89)cc(c(c3)c45)c76)cc21.
What is the InChIKey of 2,5,8,11-tetra(chrysen-6-yl)perylene?
The InChIKey is RSASRSMFRRFXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H52/c1-5-21-63-53(17-1)33-37-75-67-25-9-13-29-71(67)79(49-83(63)75)57-41-61-42-58(80-50-84-64-22-6-2-18-54(64)34-38-76(84)68-26-10-14-30-72(68)80)47-89-90-48-60(82-52-86-66-24-8-4-20-56(66)36-40-78(86)70-28-12-16-32-74(70)82)44-62-43-59(46-88(92(62)90)87(45-57)91(61)89)81-51-85-65-23-7-3-19-55(65)35-39-77(85)69-27-11-15-31-73(69)81/h1-52H.
What are the key properties of 2,5,8,11-tetra(chrysen-6-yl)perylene?
2,5,8,11-tetra(chrysen-6-yl)perylene has a molecular weight of 1157.43 g/mol, XLogP of 26.24, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11-tetra(chrysen-6-yl)perylene is sourced from PubChem (CID 58435355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).