bis[5-(4-ethylphenyl)-5-phenylpentyl] carbonate

C39H46O3 — CID 67180932

IUPACbis[5-(4-ethylphenyl)-5-phenylpentyl] carbonate
SMILESCCc1ccc(C(CCCCOC(=O)OCCCCC(c2ccccc2)c2ccc(CC)cc2)c2ccccc2)cc1
InChIInChI=1S/C39H46O3/c1-3-31-21-25-35(26-22-31)37(33-15-7-5-8-16-33)19-11-13-29-41-39(40)42-30-14-12-20-38(34-17-9-6-10-18-34)36-27-23-32(4-2)24-28-36/h5-10,15-18,21-28,37-38H,3-4,11-14,19-20,29-30H2,1-2H3
InChIKeyHBDVXHZPYXBONP-UHFFFAOYSA-N
MW562.79 g/mol
LogP10.27
Rot. Bonds16

About bis[5-(4-ethylphenyl)-5-phenylpentyl] carbonate

bis[5-(4-ethylphenyl)-5-phenylpentyl] carbonate (PubChem CID 67180932) has the molecular formula C39H46O3 and a molecular weight of 562.79 g/mol. Its IUPAC name is bis[5-(4-ethylphenyl)-5-phenylpentyl] carbonate.

Molecular Properties

Compound Namebis[5-(4-ethylphenyl)-5-phenylpentyl] carbonate
PubChem CID67180932
Molecular FormulaC39H46O3
Molecular Weight562.79 g/mol
Exact Mass562.34
IUPAC Namebis[5-(4-ethylphenyl)-5-phenylpentyl] carbonate
SMILESCCc1ccc(C(CCCCOC(=O)OCCCCC(c2ccccc2)c2ccc(CC)cc2)c2ccccc2)cc1
InChIInChI=1S/C39H46O3/c1-3-31-21-25-35(26-22-31)37(33-15-7-5-8-16-33)19-11-13-29-41-39(40)42-30-14-12-20-38(34-17-9-6-10-18-34)36-27-23-32(4-2)24-28-36/h5-10,15-18,21-28,37-38H,3-4,11-14,19-20,29-30H2,1-2H3
InChIKeyHBDVXHZPYXBONP-UHFFFAOYSA-N
XLogP10.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.79
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(4-ethylphenyl)-4-phenylbutyl] carbonate
CID 67183181
bis[3-(4-ethylphenyl)-3-phenylpropyl] carbonate
CID 67180371
bis(3-phenyldecyl) carbonate
CID 67180027
[9-(2,3-diethylphenyl)-9-phenylnonyl] hydrogen carbonate
CID 67181073
4-[1-(4-ethylphenyl)heptyl]aniline
CID 67687231
3-O-benzyl 1-O-(4,4-diphenylbutyl) propanedioate
CID 175176228
7-phenylnonyl hydrogen carbonate
CID 67180430
heptyl 7-phenylheptyl carbonate
CID 67251382
ethyl 6-phenylhexyl carbonate
CID 67250774
(4-ethylphenyl) 2,2-diphenylacetate
CID 1226572
heptyl 1-phenylpropyl carbonate
CID 67180028
7-phenyldodecyl hydrogen carbonate
CID 67181032

Frequently Asked Questions

What is the IUPAC name of bis[5-(4-ethylphenyl)-5-phenylpentyl] carbonate?
The IUPAC name of bis[5-(4-ethylphenyl)-5-phenylpentyl] carbonate (CID 67180932) is bis[5-(4-ethylphenyl)-5-phenylpentyl] carbonate.
What is the SMILES notation for bis[5-(4-ethylphenyl)-5-phenylpentyl] carbonate?
The canonical SMILES for bis[5-(4-ethylphenyl)-5-phenylpentyl] carbonate is CCc1ccc(C(CCCCOC(=O)OCCCCC(c2ccccc2)c2ccc(CC)cc2)c2ccccc2)cc1.
What is the InChIKey of bis[5-(4-ethylphenyl)-5-phenylpentyl] carbonate?
The InChIKey is HBDVXHZPYXBONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46O3/c1-3-31-21-25-35(26-22-31)37(33-15-7-5-8-16-33)19-11-13-29-41-39(40)42-30-14-12-20-38(34-17-9-6-10-18-34)36-27-23-32(4-2)24-28-36/h5-10,15-18,21-28,37-38H,3-4,11-14,19-20,29-30H2,1-2H3.
What are the key properties of bis[5-(4-ethylphenyl)-5-phenylpentyl] carbonate?
bis[5-(4-ethylphenyl)-5-phenylpentyl] carbonate has a molecular weight of 562.79 g/mol, XLogP of 10.27, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-(4-ethylphenyl)-5-phenylpentyl] carbonate is sourced from PubChem (CID 67180932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).