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

C76H104 — CID 173053195

IUPAC1,2,3,4-tetrakis(2,4-ditert-butyl-6-ethylphenyl)biphenylene
SMILESCCc1cc(C(C)(C)C)cc(C(C)(C)C)c1-c1c2c(c(-c3c(CC)cc(C(C)(C)C)cc3C(C)(C)C)c(-c3c(CC)cc(C(C)(C)C)cc3C(C)(C)C)c1-c1c(CC)cc(C(C)(C)C)cc1C(C)(C)C)-c1ccccc1-2
InChIInChI=1S/C76H104/c1-29-45-37-49(69(5,6)7)41-55(73(17,18)19)59(45)65-63-53-35-33-34-36-54(53)64(63)66(60-46(30-2)38-50(70(8,9)10)42-56(60)74(20,21)22)68(62-48(32-4)40-52(72(14,15)16)44-58(62)76(26,27)28)67(65)61-47(31-3)39-51(71(11,12)13)43-57(61)75(23,24)25/h33-44H,29-32H2,1-28H3
InChIKeyVHQZZOSHZQIKKS-UHFFFAOYSA-N
MW1017.67 g/mol
LogP22.63
Rot. Bonds8

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

1,2,3,4-tetrakis(2,4-ditert-butyl-6-ethylphenyl)biphenylene (PubChem CID 173053195) has the molecular formula C76H104 and a molecular weight of 1017.67 g/mol. Its IUPAC name is 1,2,3,4-tetrakis(2,4-ditert-butyl-6-ethylphenyl)biphenylene.

Molecular Properties

Compound Name1,2,3,4-tetrakis(2,4-ditert-butyl-6-ethylphenyl)biphenylene
PubChem CID173053195
Molecular FormulaC76H104
Molecular Weight1017.67 g/mol
Exact Mass1016.81
IUPAC Name1,2,3,4-tetrakis(2,4-ditert-butyl-6-ethylphenyl)biphenylene
SMILESCCc1cc(C(C)(C)C)cc(C(C)(C)C)c1-c1c2c(c(-c3c(CC)cc(C(C)(C)C)cc3C(C)(C)C)c(-c3c(CC)cc(C(C)(C)C)cc3C(C)(C)C)c1-c1c(CC)cc(C(C)(C)C)cc1C(C)(C)C)-c1ccccc1-2
InChIInChI=1S/C76H104/c1-29-45-37-49(69(5,6)7)41-55(73(17,18)19)59(45)65-63-53-35-33-34-36-54(53)64(63)66(60-46(30-2)38-50(70(8,9)10)42-56(60)74(20,21)22)68(62-48(32-4)40-52(72(14,15)16)44-58(62)76(26,27)28)67(65)61-47(31-3)39-51(71(11,12)13)43-57(61)75(23,24)25/h33-44H,29-32H2,1-28H3
InChIKeyVHQZZOSHZQIKKS-UHFFFAOYSA-N
XLogP22.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.67
LogP ≤ 522.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(2,5-ditert-butyl-3-ethylphenyl)biphenylene
CID 174587843
2-[2,4-ditert-butyl-6-(chloromethyl)phenyl]phenol
CID 140611028
2,4-ditert-butyl-9,9-dimethylfluorene
CID 140861200
1-(2,4,6-tritert-butylphenyl)pentacene
CID 141153745
1-tert-butyl-2-ethylbenzene;hydrogen peroxide
CID 88799251
[2,6-bis(2,4,6-tritert-butylphenyl)phenyl]-dichlorophosphane
CID 101225089
1,2,3,4-tetrakis(4-tert-butyl-2,5-dimethylphenyl)biphenylene
CID 173052655
2,4-ditert-butyl-6-(2-ethylanilino)phenol
CID 86036245
1,2,3,5-tetrakis(2,6-ditert-butyl-3-ethylphenyl)-4-phenylbenzene
CID 141187238
2,3-diethylbiphenylene
CID 134993289
2,3-ditert-butyltetraphenylene
CID 166497085
CID 102285718
CID 102285718

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrakis(2,4-ditert-butyl-6-ethylphenyl)biphenylene?
The IUPAC name of 1,2,3,4-tetrakis(2,4-ditert-butyl-6-ethylphenyl)biphenylene (CID 173053195) is 1,2,3,4-tetrakis(2,4-ditert-butyl-6-ethylphenyl)biphenylene.
What is the SMILES notation for 1,2,3,4-tetrakis(2,4-ditert-butyl-6-ethylphenyl)biphenylene?
The canonical SMILES for 1,2,3,4-tetrakis(2,4-ditert-butyl-6-ethylphenyl)biphenylene is CCc1cc(C(C)(C)C)cc(C(C)(C)C)c1-c1c2c(c(-c3c(CC)cc(C(C)(C)C)cc3C(C)(C)C)c(-c3c(CC)cc(C(C)(C)C)cc3C(C)(C)C)c1-c1c(CC)cc(C(C)(C)C)cc1C(C)(C)C)-c1ccccc1-2.
What is the InChIKey of 1,2,3,4-tetrakis(2,4-ditert-butyl-6-ethylphenyl)biphenylene?
The InChIKey is VHQZZOSHZQIKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H104/c1-29-45-37-49(69(5,6)7)41-55(73(17,18)19)59(45)65-63-53-35-33-34-36-54(53)64(63)66(60-46(30-2)38-50(70(8,9)10)42-56(60)74(20,21)22)68(62-48(32-4)40-52(72(14,15)16)44-58(62)76(26,27)28)67(65)61-47(31-3)39-51(71(11,12)13)43-57(61)75(23,24)25/h33-44H,29-32H2,1-28H3.
What are the key properties of 1,2,3,4-tetrakis(2,4-ditert-butyl-6-ethylphenyl)biphenylene?
1,2,3,4-tetrakis(2,4-ditert-butyl-6-ethylphenyl)biphenylene has a molecular weight of 1017.67 g/mol, XLogP of 22.63, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrakis(2,4-ditert-butyl-6-ethylphenyl)biphenylene is sourced from PubChem (CID 173053195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).