1,2,3,5-tetrakis(2,6-ditert-butyl-3-ethylphenyl)-4-phenylbenzene

C76H106 — CID 141187238

IUPAC1,2,3,5-tetrakis(2,6-ditert-butyl-3-ethylphenyl)-4-phenylbenzene
SMILESCCc1ccc(C(C)(C)C)c(-c2cc(-c3c(C(C)(C)C)ccc(CC)c3C(C)(C)C)c(-c3c(C(C)(C)C)ccc(CC)c3C(C)(C)C)c(-c3c(C(C)(C)C)ccc(CC)c3C(C)(C)C)c2-c2ccccc2)c1C(C)(C)C
InChIInChI=1S/C76H106/c1-29-47-38-42-54(69(5,6)7)59(65(47)73(17,18)19)52-46-53(60-55(70(8,9)10)43-39-48(30-2)66(60)74(20,21)22)61(62-56(71(11,12)13)44-40-49(31-3)67(62)75(23,24)25)64(58(52)51-36-34-33-35-37-51)63-57(72(14,15)16)45-41-50(32-4)68(63)76(26,27)28/h33-46H,29-32H2,1-28H3
InChIKeyBALSNPTWURRHLG-UHFFFAOYSA-N
MW1019.68 g/mol
LogP22.65
Rot. Bonds9

About 1,2,3,5-tetrakis(2,6-ditert-butyl-3-ethylphenyl)-4-phenylbenzene

1,2,3,5-tetrakis(2,6-ditert-butyl-3-ethylphenyl)-4-phenylbenzene (PubChem CID 141187238) has the molecular formula C76H106 and a molecular weight of 1019.68 g/mol. Its IUPAC name is 1,2,3,5-tetrakis(2,6-ditert-butyl-3-ethylphenyl)-4-phenylbenzene.

Molecular Properties

Compound Name1,2,3,5-tetrakis(2,6-ditert-butyl-3-ethylphenyl)-4-phenylbenzene
PubChem CID141187238
Molecular FormulaC76H106
Molecular Weight1019.68 g/mol
Exact Mass1018.83
IUPAC Name1,2,3,5-tetrakis(2,6-ditert-butyl-3-ethylphenyl)-4-phenylbenzene
SMILESCCc1ccc(C(C)(C)C)c(-c2cc(-c3c(C(C)(C)C)ccc(CC)c3C(C)(C)C)c(-c3c(C(C)(C)C)ccc(CC)c3C(C)(C)C)c(-c3c(C(C)(C)C)ccc(CC)c3C(C)(C)C)c2-c2ccccc2)c1C(C)(C)C
InChIInChI=1S/C76H106/c1-29-47-38-42-54(69(5,6)7)59(65(47)73(17,18)19)52-46-53(60-55(70(8,9)10)43-39-48(30-2)66(60)74(20,21)22)61(62-56(71(11,12)13)44-40-49(31-3)67(62)75(23,24)25)64(58(52)51-36-34-33-35-37-51)63-57(72(14,15)16)45-41-50(32-4)68(63)76(26,27)28/h33-46H,29-32H2,1-28H3
InChIKeyBALSNPTWURRHLG-UHFFFAOYSA-N
XLogP22.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.68
LogP ≤ 522.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2,4,5-tetrakis(2,6-ditert-butylphenyl)-3-phenylbenzene
CID 141273457
3,6-ditert-butyl-2-phenylphenol
CID 88520586
1,2,3,4,5-pentatert-butyl-6-[2-(2-tert-butylphenyl)-3,4,5,6-tetraphenylphenyl]benzene
CID 90735400
(3,4-ditert-butyl-2-phenylphenyl) hydrogen carbonate
CID 66925147
1,2,3,4-tetrakis(2,4-ditert-butyl-6-ethylphenyl)biphenylene
CID 173053195
1-tert-butyl-2-ethylbenzene;hydrogen peroxide
CID 88799251
2-tert-butyl-1,4-diphenylnaphthalene
CID 10759331
4-ethyl-3-phenyl-2-(2-phenylpropan-2-yl)phenol
CID 66868015
1-ethyl-2,4-diphenylbenzene
CID 59359551
1,2-ditert-butyl-3-iodo-4-phenylbenzene
CID 122537988
2,6-diethyl-3-phenylphenol
CID 101302345
1-ethyl-2,4-dimethyl-3,5-diphenylbenzene
CID 173306034

Frequently Asked Questions

What is the IUPAC name of 1,2,3,5-tetrakis(2,6-ditert-butyl-3-ethylphenyl)-4-phenylbenzene?
The IUPAC name of 1,2,3,5-tetrakis(2,6-ditert-butyl-3-ethylphenyl)-4-phenylbenzene (CID 141187238) is 1,2,3,5-tetrakis(2,6-ditert-butyl-3-ethylphenyl)-4-phenylbenzene.
What is the SMILES notation for 1,2,3,5-tetrakis(2,6-ditert-butyl-3-ethylphenyl)-4-phenylbenzene?
The canonical SMILES for 1,2,3,5-tetrakis(2,6-ditert-butyl-3-ethylphenyl)-4-phenylbenzene is CCc1ccc(C(C)(C)C)c(-c2cc(-c3c(C(C)(C)C)ccc(CC)c3C(C)(C)C)c(-c3c(C(C)(C)C)ccc(CC)c3C(C)(C)C)c(-c3c(C(C)(C)C)ccc(CC)c3C(C)(C)C)c2-c2ccccc2)c1C(C)(C)C.
What is the InChIKey of 1,2,3,5-tetrakis(2,6-ditert-butyl-3-ethylphenyl)-4-phenylbenzene?
The InChIKey is BALSNPTWURRHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H106/c1-29-47-38-42-54(69(5,6)7)59(65(47)73(17,18)19)52-46-53(60-55(70(8,9)10)43-39-48(30-2)66(60)74(20,21)22)61(62-56(71(11,12)13)44-40-49(31-3)67(62)75(23,24)25)64(58(52)51-36-34-33-35-37-51)63-57(72(14,15)16)45-41-50(32-4)68(63)76(26,27)28/h33-46H,29-32H2,1-28H3.
What are the key properties of 1,2,3,5-tetrakis(2,6-ditert-butyl-3-ethylphenyl)-4-phenylbenzene?
1,2,3,5-tetrakis(2,6-ditert-butyl-3-ethylphenyl)-4-phenylbenzene has a molecular weight of 1019.68 g/mol, XLogP of 22.65, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5-tetrakis(2,6-ditert-butyl-3-ethylphenyl)-4-phenylbenzene is sourced from PubChem (CID 141187238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).