1-cyclopenta-1,4-dien-1-ylethanol;[diphenyl(trityloxy)methyl]benzene

C45H40O2 — CID 19994099

IUPAC1-cyclopenta-1,4-dien-1-ylethanol;[diphenyl(trityloxy)methyl]benzene
SMILESCC(O)C1=CCC=C1.c1ccc(C(OC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C38H30O.C7H10O/c1-7-19-31(20-8-1)37(32-21-9-2-10-22-32,33-23-11-3-12-24-33)39-38(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;1-6(8)7-4-2-3-5-7/h1-30H;2,4-6,8H,3H2,1H3
InChIKeyMLCXJAIHGSRWTA-UHFFFAOYSA-N
MW612.81 g/mol
LogP10.24
Rot. Bonds9

About 1-cyclopenta-1,4-dien-1-ylethanol;[diphenyl(trityloxy)methyl]benzene

1-cyclopenta-1,4-dien-1-ylethanol;[diphenyl(trityloxy)methyl]benzene (PubChem CID 19994099) has the molecular formula C45H40O2 and a molecular weight of 612.81 g/mol. Its IUPAC name is 1-cyclopenta-1,4-dien-1-ylethanol;[diphenyl(trityloxy)methyl]benzene.

Molecular Properties

Compound Name1-cyclopenta-1,4-dien-1-ylethanol;[diphenyl(trityloxy)methyl]benzene
PubChem CID19994099
Molecular FormulaC45H40O2
Molecular Weight612.81 g/mol
Exact Mass612.30
IUPAC Name1-cyclopenta-1,4-dien-1-ylethanol;[diphenyl(trityloxy)methyl]benzene
SMILESCC(O)C1=CCC=C1.c1ccc(C(OC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C38H30O.C7H10O/c1-7-19-31(20-8-1)37(32-21-9-2-10-22-32,33-23-11-3-12-24-33)39-38(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;1-6(8)7-4-2-3-5-7/h1-30H;2,4-6,8H,3H2,1H3
InChIKeyMLCXJAIHGSRWTA-UHFFFAOYSA-N
XLogP10.24
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.81
LogP ≤ 510.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopenta-1,4-dien-1-ylethanol;[diphenyl(trityloxy)methyl]benzene?
The IUPAC name of 1-cyclopenta-1,4-dien-1-ylethanol;[diphenyl(trityloxy)methyl]benzene (CID 19994099) is 1-cyclopenta-1,4-dien-1-ylethanol;[diphenyl(trityloxy)methyl]benzene.
What is the SMILES notation for 1-cyclopenta-1,4-dien-1-ylethanol;[diphenyl(trityloxy)methyl]benzene?
The canonical SMILES for 1-cyclopenta-1,4-dien-1-ylethanol;[diphenyl(trityloxy)methyl]benzene is CC(O)C1=CCC=C1.c1ccc(C(OC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-cyclopenta-1,4-dien-1-ylethanol;[diphenyl(trityloxy)methyl]benzene?
The InChIKey is MLCXJAIHGSRWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30O.C7H10O/c1-7-19-31(20-8-1)37(32-21-9-2-10-22-32,33-23-11-3-12-24-33)39-38(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;1-6(8)7-4-2-3-5-7/h1-30H;2,4-6,8H,3H2,1H3.
What are the key properties of 1-cyclopenta-1,4-dien-1-ylethanol;[diphenyl(trityloxy)methyl]benzene?
1-cyclopenta-1,4-dien-1-ylethanol;[diphenyl(trityloxy)methyl]benzene has a molecular weight of 612.81 g/mol, XLogP of 10.24, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-1,4-dien-1-ylethanol;[diphenyl(trityloxy)methyl]benzene is sourced from PubChem (CID 19994099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).