2-butan-2-yl-1-decoxy-4-tritylbenzene

C39H48O — CID 129318102

IUPAC2-butan-2-yl-1-decoxy-4-tritylbenzene
SMILESCCCCCCCCCCOc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1C(C)CC
InChIInChI=1S/C39H48O/c1-4-6-7-8-9-10-11-21-30-40-38-29-28-36(31-37(38)32(3)5-2)39(33-22-15-12-16-23-33,34-24-17-13-18-25-34)35-26-19-14-20-27-35/h12-20,22-29,31-32H,4-11,21,30H2,1-3H3
InChIKeyGAXIFKVOUILVHY-UHFFFAOYSA-N
MW532.81 g/mol
LogP11.10
Rot. Bonds16

About 2-butan-2-yl-1-decoxy-4-tritylbenzene

2-butan-2-yl-1-decoxy-4-tritylbenzene (PubChem CID 129318102) has the molecular formula C39H48O and a molecular weight of 532.81 g/mol. Its IUPAC name is 2-butan-2-yl-1-decoxy-4-tritylbenzene.

Molecular Properties

Compound Name2-butan-2-yl-1-decoxy-4-tritylbenzene
PubChem CID129318102
Molecular FormulaC39H48O
Molecular Weight532.81 g/mol
Exact Mass532.37
IUPAC Name2-butan-2-yl-1-decoxy-4-tritylbenzene
SMILESCCCCCCCCCCOc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1C(C)CC
InChIInChI=1S/C39H48O/c1-4-6-7-8-9-10-11-21-30-40-38-29-28-36(31-37(38)32(3)5-2)39(33-22-15-12-16-23-33,34-24-17-13-18-25-34)35-26-19-14-20-27-35/h12-20,22-29,31-32H,4-11,21,30H2,1-3H3
InChIKeyGAXIFKVOUILVHY-UHFFFAOYSA-N
XLogP11.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.81
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-1-decoxy-4-tritylbenzene?
The IUPAC name of 2-butan-2-yl-1-decoxy-4-tritylbenzene (CID 129318102) is 2-butan-2-yl-1-decoxy-4-tritylbenzene.
What is the SMILES notation for 2-butan-2-yl-1-decoxy-4-tritylbenzene?
The canonical SMILES for 2-butan-2-yl-1-decoxy-4-tritylbenzene is CCCCCCCCCCOc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1C(C)CC.
What is the InChIKey of 2-butan-2-yl-1-decoxy-4-tritylbenzene?
The InChIKey is GAXIFKVOUILVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48O/c1-4-6-7-8-9-10-11-21-30-40-38-29-28-36(31-37(38)32(3)5-2)39(33-22-15-12-16-23-33,34-24-17-13-18-25-34)35-26-19-14-20-27-35/h12-20,22-29,31-32H,4-11,21,30H2,1-3H3.
What are the key properties of 2-butan-2-yl-1-decoxy-4-tritylbenzene?
2-butan-2-yl-1-decoxy-4-tritylbenzene has a molecular weight of 532.81 g/mol, XLogP of 11.10, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1-decoxy-4-tritylbenzene is sourced from PubChem (CID 129318102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).