1,3,4,7,9,10-hexatert-butylperylene

C44H60 — CID 58273316

IUPAC1,3,4,7,9,10-hexatert-butylperylene
SMILESCC(C)(C)c1ccc2c3c(C(C)(C)C)cc(C(C)(C)C)c4c(C(C)(C)C)ccc(c5c(C(C)(C)C)cc(C(C)(C)C)c1c25)c43
InChIInChI=1S/C44H60/c1-39(2,3)27-21-19-25-34-30(42(10,11)12)24-32(44(16,17)18)38-28(40(4,5)6)22-20-26(36(34)38)33-29(41(7,8)9)23-31(43(13,14)15)37(27)35(25)33/h19-24H,1-18H3
InChIKeyDRSUKPOTYFSVDM-UHFFFAOYSA-N
MW588.96 g/mol
LogP13.52
Rot. Bonds

About 1,3,4,7,9,10-hexatert-butylperylene

1,3,4,7,9,10-hexatert-butylperylene (PubChem CID 58273316) has the molecular formula C44H60 and a molecular weight of 588.96 g/mol. Its IUPAC name is 1,3,4,7,9,10-hexatert-butylperylene.

Molecular Properties

Compound Name1,3,4,7,9,10-hexatert-butylperylene
PubChem CID58273316
Molecular FormulaC44H60
Molecular Weight588.96 g/mol
Exact Mass588.47
IUPAC Name1,3,4,7,9,10-hexatert-butylperylene
SMILESCC(C)(C)c1ccc2c3c(C(C)(C)C)cc(C(C)(C)C)c4c(C(C)(C)C)ccc(c5c(C(C)(C)C)cc(C(C)(C)C)c1c25)c43
InChIInChI=1S/C44H60/c1-39(2,3)27-21-19-25-34-30(42(10,11)12)24-32(44(16,17)18)38-28(40(4,5)6)22-20-26(36(34)38)33-29(41(7,8)9)23-31(43(13,14)15)37(27)35(25)33/h19-24H,1-18H3
InChIKeyDRSUKPOTYFSVDM-UHFFFAOYSA-N
XLogP13.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.96
LogP ≤ 513.52
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

1,3,5,8-tetratert-butylnaphthalene
CID 71356905
1,6-ditert-butylpyrene
CID 628771
3,4-ditert-butyl-1,6-di(propan-2-yl)perylene;3,4-ditert-butyl-1,7-di(propan-2-yl)perylene
CID 159548301
1-tert-butylcoronene
CID 23533016
4,9,16-tritert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene
CID 59845242
1-[3,5-bis(6-tert-butylpyren-1-yl)phenyl]-6-tert-butylpyrene
CID 20596778
1,6-ditert-butyl-3,8-dimethylpyrene
CID 59510192
3,6-ditert-butyl-1-benzothiophene
CID 59402895
17,21,48,52-tetratert-butyl-9,44-bis(4-tert-butylphenyl)docosacyclo[59.5.2.214,45.227,33.04,65.07,64.08,57.010,15.011,56.012,49.013,46.019,24.026,43.028,32.029,42.030,39.031,36.050,55.058,63.062,66.018,70.025,69]doheptaconta-1(66),2,4(65),5,7(64),8,10,12,14(70),15,17,19(24),20,22,25,27,29(42),30(39),31(36),32,34,37,40,43,45(69),46,48,50(55),51,53,56,58(63),59,61,67,71-hexatriacontaene
CID 162415357
1,12-ditert-butyl-3,9-di(propan-2-yl)coronene
CID 58273288
4,6,9,11-tetratert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene;4,6,9,14-tetratert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13,15,17-nonaene;4,6,9,16-tetratert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene;4,9,11,16-tetratert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene;6,9,11,14-tetratert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene
CID 159907651
5-tert-butylchrysene
CID 140946805

Frequently Asked Questions

What is the IUPAC name of 1,3,4,7,9,10-hexatert-butylperylene?
The IUPAC name of 1,3,4,7,9,10-hexatert-butylperylene (CID 58273316) is 1,3,4,7,9,10-hexatert-butylperylene.
What is the SMILES notation for 1,3,4,7,9,10-hexatert-butylperylene?
The canonical SMILES for 1,3,4,7,9,10-hexatert-butylperylene is CC(C)(C)c1ccc2c3c(C(C)(C)C)cc(C(C)(C)C)c4c(C(C)(C)C)ccc(c5c(C(C)(C)C)cc(C(C)(C)C)c1c25)c43.
What is the InChIKey of 1,3,4,7,9,10-hexatert-butylperylene?
The InChIKey is DRSUKPOTYFSVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60/c1-39(2,3)27-21-19-25-34-30(42(10,11)12)24-32(44(16,17)18)38-28(40(4,5)6)22-20-26(36(34)38)33-29(41(7,8)9)23-31(43(13,14)15)37(27)35(25)33/h19-24H,1-18H3.
What are the key properties of 1,3,4,7,9,10-hexatert-butylperylene?
1,3,4,7,9,10-hexatert-butylperylene has a molecular weight of 588.96 g/mol, XLogP of 13.52, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,7,9,10-hexatert-butylperylene is sourced from PubChem (CID 58273316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).