bis[4-(4-heptoxyphenyl)phenyl] tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate

C56H60O6 — CID 101180055

IUPACbis[4-(4-heptoxyphenyl)phenyl] tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate
SMILESCCCCCCCOc1ccc(-c2ccc(OC(=O)c3cc4ccc3CCc3ccc(c(C(=O)Oc5ccc(-c6ccc(OCCCCCCC)cc6)cc5)c3)CC4)cc2)cc1
InChIInChI=1S/C56H60O6/c1-3-5-7-9-11-37-59-49-29-21-43(22-30-49)45-25-33-51(34-26-45)61-55(57)53-39-41-13-17-47(53)19-15-42-14-18-48(20-16-41)54(40-42)56(58)62-52-35-27-46(28-36-52)44-23-31-50(32-24-44)60-38-12-10-8-6-4-2/h13-14,17-18,21-36,39-40H,3-12,15-16,19-20,37-38H2,1-2H3
InChIKeyBGIXEZPHSGBYOH-UHFFFAOYSA-N
MW829.09 g/mol
LogP14.04
Rot. Bonds20

About bis[4-(4-heptoxyphenyl)phenyl] tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate

bis[4-(4-heptoxyphenyl)phenyl] tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate (PubChem CID 101180055) has the molecular formula C56H60O6 and a molecular weight of 829.09 g/mol. Its IUPAC name is bis[4-(4-heptoxyphenyl)phenyl] tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate.

Molecular Properties

Compound Namebis[4-(4-heptoxyphenyl)phenyl] tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate
PubChem CID101180055
Molecular FormulaC56H60O6
Molecular Weight829.09 g/mol
Exact Mass828.44
IUPAC Namebis[4-(4-heptoxyphenyl)phenyl] tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate
SMILESCCCCCCCOc1ccc(-c2ccc(OC(=O)c3cc4ccc3CCc3ccc(c(C(=O)Oc5ccc(-c6ccc(OCCCCCCC)cc6)cc5)c3)CC4)cc2)cc1
InChIInChI=1S/C56H60O6/c1-3-5-7-9-11-37-59-49-29-21-43(22-30-49)45-25-33-51(34-26-45)61-55(57)53-39-41-13-17-47(53)19-15-42-14-18-48(20-16-41)54(40-42)56(58)62-52-35-27-46(28-36-52)44-23-31-50(32-24-44)60-38-12-10-8-6-4-2/h13-14,17-18,21-36,39-40H,3-12,15-16,19-20,37-38H2,1-2H3
InChIKeyBGIXEZPHSGBYOH-UHFFFAOYSA-N
XLogP14.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.09
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202

Frequently Asked Questions

What is the IUPAC name of bis[4-(4-heptoxyphenyl)phenyl] tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate?
The IUPAC name of bis[4-(4-heptoxyphenyl)phenyl] tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate (CID 101180055) is bis[4-(4-heptoxyphenyl)phenyl] tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate.
What is the SMILES notation for bis[4-(4-heptoxyphenyl)phenyl] tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate?
The canonical SMILES for bis[4-(4-heptoxyphenyl)phenyl] tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate is CCCCCCCOc1ccc(-c2ccc(OC(=O)c3cc4ccc3CCc3ccc(c(C(=O)Oc5ccc(-c6ccc(OCCCCCCC)cc6)cc5)c3)CC4)cc2)cc1.
What is the InChIKey of bis[4-(4-heptoxyphenyl)phenyl] tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate?
The InChIKey is BGIXEZPHSGBYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H60O6/c1-3-5-7-9-11-37-59-49-29-21-43(22-30-49)45-25-33-51(34-26-45)61-55(57)53-39-41-13-17-47(53)19-15-42-14-18-48(20-16-41)54(40-42)56(58)62-52-35-27-46(28-36-52)44-23-31-50(32-24-44)60-38-12-10-8-6-4-2/h13-14,17-18,21-36,39-40H,3-12,15-16,19-20,37-38H2,1-2H3.
What are the key properties of bis[4-(4-heptoxyphenyl)phenyl] tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate?
bis[4-(4-heptoxyphenyl)phenyl] tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate has a molecular weight of 829.09 g/mol, XLogP of 14.04, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-heptoxyphenyl)phenyl] tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate is sourced from PubChem (CID 101180055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).