tetrakis(9-(2-octylphenyl)heptadecan-9-yl carbonate);tin(4+)

C128H220O12Sn — CID 161311688

IUPACtetrakis(9-(2-octylphenyl)heptadecan-9-yl carbonate);tin(4+)
SMILESCCCCCCCCc1ccccc1C(CCCCCCCC)(CCCCCCCC)OC(=O)[O-].CCCCCCCCc1ccccc1C(CCCCCCCC)(CCCCCCCC)OC(=O)[O-].CCCCCCCCc1ccccc1C(CCCCCCCC)(CCCCCCCC)OC(=O)[O-].CCCCCCCCc1ccccc1C(CCCCCCCC)(CCCCCCCC)OC(=O)[O-].[Sn+4]
InChIInChI=1S/4C32H56O3.Sn/c4*1-4-7-10-13-16-19-24-29-25-20-21-26-30(29)32(35-31(33)34,27-22-17-14-11-8-5-2)28-23-18-15-12-9-6-3;/h4*20-21,25-26H,4-19,22-24,27-28H2,1-3H3,(H,33,34);/q;;;;+4/p-4
InChIKeyVIYYOVBKRMPNLV-UHFFFAOYSA-J
MW2069.87 g/mol
LogP38.20
Rot. Bonds92

About tetrakis(9-(2-octylphenyl)heptadecan-9-yl carbonate);tin(4+)

tetrakis(9-(2-octylphenyl)heptadecan-9-yl carbonate);tin(4+) (PubChem CID 161311688) has the molecular formula C128H220O12Sn and a molecular weight of 2069.87 g/mol. Its IUPAC name is tetrakis(9-(2-octylphenyl)heptadecan-9-yl carbonate);tin(4+).

Molecular Properties

Compound Nametetrakis(9-(2-octylphenyl)heptadecan-9-yl carbonate);tin(4+)
PubChem CID161311688
Molecular FormulaC128H220O12Sn
Molecular Weight2069.87 g/mol
Exact Mass2069.56
IUPAC Nametetrakis(9-(2-octylphenyl)heptadecan-9-yl carbonate);tin(4+)
SMILESCCCCCCCCc1ccccc1C(CCCCCCCC)(CCCCCCCC)OC(=O)[O-].CCCCCCCCc1ccccc1C(CCCCCCCC)(CCCCCCCC)OC(=O)[O-].CCCCCCCCc1ccccc1C(CCCCCCCC)(CCCCCCCC)OC(=O)[O-].CCCCCCCCc1ccccc1C(CCCCCCCC)(CCCCCCCC)OC(=O)[O-].[Sn+4]
InChIInChI=1S/4C32H56O3.Sn/c4*1-4-7-10-13-16-19-24-29-25-20-21-26-30(29)32(35-31(33)34,27-22-17-14-11-8-5-2)28-23-18-15-12-9-6-3;/h4*20-21,25-26H,4-19,22-24,27-28H2,1-3H3,(H,33,34);/q;;;;+4/p-4
InChIKeyVIYYOVBKRMPNLV-UHFFFAOYSA-J
XLogP38.20
TPSA197.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds92
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002069.87
LogP ≤ 538.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tetrakis(9-(2-octylphenyl)heptadecan-9-yl carbonate);tin(4+)?
The IUPAC name of tetrakis(9-(2-octylphenyl)heptadecan-9-yl carbonate);tin(4+) (CID 161311688) is tetrakis(9-(2-octylphenyl)heptadecan-9-yl carbonate);tin(4+).
What is the SMILES notation for tetrakis(9-(2-octylphenyl)heptadecan-9-yl carbonate);tin(4+)?
The canonical SMILES for tetrakis(9-(2-octylphenyl)heptadecan-9-yl carbonate);tin(4+) is CCCCCCCCc1ccccc1C(CCCCCCCC)(CCCCCCCC)OC(=O)[O-].CCCCCCCCc1ccccc1C(CCCCCCCC)(CCCCCCCC)OC(=O)[O-].CCCCCCCCc1ccccc1C(CCCCCCCC)(CCCCCCCC)OC(=O)[O-].CCCCCCCCc1ccccc1C(CCCCCCCC)(CCCCCCCC)OC(=O)[O-].[Sn+4].
What is the InChIKey of tetrakis(9-(2-octylphenyl)heptadecan-9-yl carbonate);tin(4+)?
The InChIKey is VIYYOVBKRMPNLV-UHFFFAOYSA-J. The full InChI is InChI=1S/4C32H56O3.Sn/c4*1-4-7-10-13-16-19-24-29-25-20-21-26-30(29)32(35-31(33)34,27-22-17-14-11-8-5-2)28-23-18-15-12-9-6-3;/h4*20-21,25-26H,4-19,22-24,27-28H2,1-3H3,(H,33,34);/q;;;;+4/p-4.
What are the key properties of tetrakis(9-(2-octylphenyl)heptadecan-9-yl carbonate);tin(4+)?
tetrakis(9-(2-octylphenyl)heptadecan-9-yl carbonate);tin(4+) has a molecular weight of 2069.87 g/mol, XLogP of 38.20, 92 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(9-(2-octylphenyl)heptadecan-9-yl carbonate);tin(4+) is sourced from PubChem (CID 161311688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).