3,4-ditert-butyl-1,6-di(propan-2-yl)perylene;3,4-ditert-butyl-1,7-di(propan-2-yl)perylene

C68H80 — CID 159548301

IUPAC3,4-ditert-butyl-1,6-di(propan-2-yl)perylene;3,4-ditert-butyl-1,7-di(propan-2-yl)perylene
SMILESCC(C)c1cc(C(C)(C)C)c2c(C(C)(C)C)cc(C(C)C)c3c4cccc5cccc(c1c23)c54.CC(C)c1ccc2cccc3c4c(C(C)C)cc(C(C)(C)C)c5c(C(C)(C)C)ccc(c1c23)c54
InChIInChI=1S/2C34H40/c1-19(2)24-17-26(33(5,6)7)31-27(34(8,9)10)18-25(20(3)4)30-23-16-12-14-21-13-11-15-22(28(21)23)29(24)32(30)31;1-19(2)22-15-14-21-12-11-13-23-28(21)29(22)24-16-17-26(33(5,6)7)32-27(34(8,9)10)18-25(20(3)4)30(23)31(24)32/h2*11-20H,1-10H3
InChIKeyMFBNVEYVERRXOG-UHFFFAOYSA-N
MW897.39 g/mol
LogP21.16
Rot. Bonds4

About 3,4-ditert-butyl-1,6-di(propan-2-yl)perylene;3,4-ditert-butyl-1,7-di(propan-2-yl)perylene

3,4-ditert-butyl-1,6-di(propan-2-yl)perylene;3,4-ditert-butyl-1,7-di(propan-2-yl)perylene (PubChem CID 159548301) has the molecular formula C68H80 and a molecular weight of 897.39 g/mol. Its IUPAC name is 3,4-ditert-butyl-1,6-di(propan-2-yl)perylene;3,4-ditert-butyl-1,7-di(propan-2-yl)perylene.

Molecular Properties

Compound Name3,4-ditert-butyl-1,6-di(propan-2-yl)perylene;3,4-ditert-butyl-1,7-di(propan-2-yl)perylene
PubChem CID159548301
Molecular FormulaC68H80
Molecular Weight897.39 g/mol
Exact Mass896.63
IUPAC Name3,4-ditert-butyl-1,6-di(propan-2-yl)perylene;3,4-ditert-butyl-1,7-di(propan-2-yl)perylene
SMILESCC(C)c1cc(C(C)(C)C)c2c(C(C)(C)C)cc(C(C)C)c3c4cccc5cccc(c1c23)c54.CC(C)c1ccc2cccc3c4c(C(C)C)cc(C(C)(C)C)c5c(C(C)(C)C)ccc(c1c23)c54
InChIInChI=1S/2C34H40/c1-19(2)24-17-26(33(5,6)7)31-27(34(8,9)10)18-25(20(3)4)30-23-16-12-14-21-13-11-15-22(28(21)23)29(24)32(30)31;1-19(2)22-15-14-21-12-11-13-23-28(21)29(22)24-16-17-26(33(5,6)7)32-27(34(8,9)10)18-25(20(3)4)30(23)31(24)32/h2*11-20H,1-10H3
InChIKeyMFBNVEYVERRXOG-UHFFFAOYSA-N
XLogP21.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.39
LogP ≤ 521.16
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

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CID 58273288
1,3,4,7,9,10-hexatert-butylperylene
CID 58273316
1,6-ditert-butylpyrene
CID 628771
undecacyclo[23.13.1.126,30.02,23.03,12.06,11.010,15.013,22.014,19.035,39.034,40]tetraconta-1(38),2,4,6(11),7,9,12,14(19),15,17,20,22,24,26,28,30(40),31,33,35(39),36-icosaene
CID 12771537
tert-butylbenzene;1-tert-butylcoronene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butylperylene;1-tert-butylpyrene;2-tert-butylpyrene;4-tert-butylpyrene;methane
CID 162054117
16-tert-butyl-30,42-di(propan-2-yl)pentadecacyclo[26.18.2.22,5.17,14.132,36.03,24.04,21.06,20.08,13.025,47.029,43.031,41.044,48.018,50.040,49]dopentaconta-1,3,5,7(50),8,10,12,14,16,18,20,22,24,26,28,30,32,34,36(49),37,39,41,43,45,47,51-hexacosaene
CID 153474243
4,9-di(propan-2-yl)pyrene
CID 145027852
1-anthracen-9-yl-6-tert-butylpyrene
CID 140650332
decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene
CID 14087516
2-tert-butyl-1-methoxynaphthalene
CID 169287795
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
1-tert-butyl-2-methoxy-3-propan-2-ylbenzene
CID 58817173

Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-1,6-di(propan-2-yl)perylene;3,4-ditert-butyl-1,7-di(propan-2-yl)perylene?
The IUPAC name of 3,4-ditert-butyl-1,6-di(propan-2-yl)perylene;3,4-ditert-butyl-1,7-di(propan-2-yl)perylene (CID 159548301) is 3,4-ditert-butyl-1,6-di(propan-2-yl)perylene;3,4-ditert-butyl-1,7-di(propan-2-yl)perylene.
What is the SMILES notation for 3,4-ditert-butyl-1,6-di(propan-2-yl)perylene;3,4-ditert-butyl-1,7-di(propan-2-yl)perylene?
The canonical SMILES for 3,4-ditert-butyl-1,6-di(propan-2-yl)perylene;3,4-ditert-butyl-1,7-di(propan-2-yl)perylene is CC(C)c1cc(C(C)(C)C)c2c(C(C)(C)C)cc(C(C)C)c3c4cccc5cccc(c1c23)c54.CC(C)c1ccc2cccc3c4c(C(C)C)cc(C(C)(C)C)c5c(C(C)(C)C)ccc(c1c23)c54.
What is the InChIKey of 3,4-ditert-butyl-1,6-di(propan-2-yl)perylene;3,4-ditert-butyl-1,7-di(propan-2-yl)perylene?
The InChIKey is MFBNVEYVERRXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H40/c1-19(2)24-17-26(33(5,6)7)31-27(34(8,9)10)18-25(20(3)4)30-23-16-12-14-21-13-11-15-22(28(21)23)29(24)32(30)31;1-19(2)22-15-14-21-12-11-13-23-28(21)29(22)24-16-17-26(33(5,6)7)32-27(34(8,9)10)18-25(20(3)4)30(23)31(24)32/h2*11-20H,1-10H3.
What are the key properties of 3,4-ditert-butyl-1,6-di(propan-2-yl)perylene;3,4-ditert-butyl-1,7-di(propan-2-yl)perylene?
3,4-ditert-butyl-1,6-di(propan-2-yl)perylene;3,4-ditert-butyl-1,7-di(propan-2-yl)perylene has a molecular weight of 897.39 g/mol, XLogP of 21.16, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-1,6-di(propan-2-yl)perylene;3,4-ditert-butyl-1,7-di(propan-2-yl)perylene is sourced from PubChem (CID 159548301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).