1-[1,1-bis(3,5-ditert-butylphenyl)prop-2-ynyl]-3,5-ditert-butylbenzene

C45H64 — CID 46849152

IUPAC1-[1,1-bis(3,5-ditert-butylphenyl)prop-2-ynyl]-3,5-ditert-butylbenzene
SMILESC#CC(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C45H64/c1-20-45(36-24-30(39(2,3)4)21-31(25-36)40(5,6)7,37-26-32(41(8,9)10)22-33(27-37)42(11,12)13)38-28-34(43(14,15)16)23-35(29-38)44(17,18)19/h1,21-29H,2-19H3
InChIKeyXNKYGTWZVKPKEE-UHFFFAOYSA-N
MW605.01 g/mol
LogP12.44
Rot. Bonds3

About 1-[1,1-bis(3,5-ditert-butylphenyl)prop-2-ynyl]-3,5-ditert-butylbenzene

1-[1,1-bis(3,5-ditert-butylphenyl)prop-2-ynyl]-3,5-ditert-butylbenzene (PubChem CID 46849152) has the molecular formula C45H64 and a molecular weight of 605.01 g/mol. Its IUPAC name is 1-[1,1-bis(3,5-ditert-butylphenyl)prop-2-ynyl]-3,5-ditert-butylbenzene.

Molecular Properties

Compound Name1-[1,1-bis(3,5-ditert-butylphenyl)prop-2-ynyl]-3,5-ditert-butylbenzene
PubChem CID46849152
Molecular FormulaC45H64
Molecular Weight605.01 g/mol
Exact Mass604.50
IUPAC Name1-[1,1-bis(3,5-ditert-butylphenyl)prop-2-ynyl]-3,5-ditert-butylbenzene
SMILESC#CC(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C45H64/c1-20-45(36-24-30(39(2,3)4)21-31(25-36)40(5,6)7,37-26-32(41(8,9)10)22-33(27-37)42(11,12)13)38-28-34(43(14,15)16)23-35(29-38)44(17,18)19/h1,21-29H,2-19H3
InChIKeyXNKYGTWZVKPKEE-UHFFFAOYSA-N
XLogP12.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.01
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1-bis(3,5-ditert-butylphenyl)prop-2-ynyl]-3,5-ditert-butylbenzene?
The IUPAC name of 1-[1,1-bis(3,5-ditert-butylphenyl)prop-2-ynyl]-3,5-ditert-butylbenzene (CID 46849152) is 1-[1,1-bis(3,5-ditert-butylphenyl)prop-2-ynyl]-3,5-ditert-butylbenzene.
What is the SMILES notation for 1-[1,1-bis(3,5-ditert-butylphenyl)prop-2-ynyl]-3,5-ditert-butylbenzene?
The canonical SMILES for 1-[1,1-bis(3,5-ditert-butylphenyl)prop-2-ynyl]-3,5-ditert-butylbenzene is C#CC(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 1-[1,1-bis(3,5-ditert-butylphenyl)prop-2-ynyl]-3,5-ditert-butylbenzene?
The InChIKey is XNKYGTWZVKPKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64/c1-20-45(36-24-30(39(2,3)4)21-31(25-36)40(5,6)7,37-26-32(41(8,9)10)22-33(27-37)42(11,12)13)38-28-34(43(14,15)16)23-35(29-38)44(17,18)19/h1,21-29H,2-19H3.
What are the key properties of 1-[1,1-bis(3,5-ditert-butylphenyl)prop-2-ynyl]-3,5-ditert-butylbenzene?
1-[1,1-bis(3,5-ditert-butylphenyl)prop-2-ynyl]-3,5-ditert-butylbenzene has a molecular weight of 605.01 g/mol, XLogP of 12.44, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-bis(3,5-ditert-butylphenyl)prop-2-ynyl]-3,5-ditert-butylbenzene is sourced from PubChem (CID 46849152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).