tetrakis(1-phenylnonyl carbonate);tin(4+)

C64H92O12Sn — CID 162188042

IUPACtetrakis(1-phenylnonyl carbonate);tin(4+)
SMILESCCCCCCCCC(OC(=O)[O-])c1ccccc1.CCCCCCCCC(OC(=O)[O-])c1ccccc1.CCCCCCCCC(OC(=O)[O-])c1ccccc1.CCCCCCCCC(OC(=O)[O-])c1ccccc1.[Sn+4]
InChIInChI=1S/4C16H24O3.Sn/c4*1-2-3-4-5-6-10-13-15(19-16(17)18)14-11-8-7-9-12-14;/h4*7-9,11-12,15H,2-6,10,13H2,1H3,(H,17,18);/q;;;;+4/p-4
InChIKeyZPXNWYDNIVKJQH-UHFFFAOYSA-J
MW1172.14 g/mol
LogP14.97
Rot. Bonds36

About tetrakis(1-phenylnonyl carbonate);tin(4+)

tetrakis(1-phenylnonyl carbonate);tin(4+) (PubChem CID 162188042) has the molecular formula C64H92O12Sn and a molecular weight of 1172.14 g/mol. Its IUPAC name is tetrakis(1-phenylnonyl carbonate);tin(4+).

Molecular Properties

Compound Nametetrakis(1-phenylnonyl carbonate);tin(4+)
PubChem CID162188042
Molecular FormulaC64H92O12Sn
Molecular Weight1172.14 g/mol
Exact Mass1172.56
IUPAC Nametetrakis(1-phenylnonyl carbonate);tin(4+)
SMILESCCCCCCCCC(OC(=O)[O-])c1ccccc1.CCCCCCCCC(OC(=O)[O-])c1ccccc1.CCCCCCCCC(OC(=O)[O-])c1ccccc1.CCCCCCCCC(OC(=O)[O-])c1ccccc1.[Sn+4]
InChIInChI=1S/4C16H24O3.Sn/c4*1-2-3-4-5-6-10-13-15(19-16(17)18)14-11-8-7-9-12-14;/h4*7-9,11-12,15H,2-6,10,13H2,1H3,(H,17,18);/q;;;;+4/p-4
InChIKeyZPXNWYDNIVKJQH-UHFFFAOYSA-J
XLogP14.97
TPSA197.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001172.14
LogP ≤ 514.97
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

bis(1-phenyloctyl) carbonate
CID 67179048
1-phenylpentyl 2-hexyloctanoate
CID 129279315
1-phenylpentyl 2-octyldecanoate
CID 129279318
1-phenylpentyl 2-decyldodecanoate
CID 129279378
1-phenylhexyl benzoate
CID 57263824
1-phenylnonyl 2-methylprop-2-enoate
CID 22335755
1-phenyldecyl 2-methylprop-2-enoate
CID 140764423
1-phenyloctyl propyl carbonate
CID 67180869
[(1S)-1-phenylpentyl] acetate
CID 12651064
1-(1-phenyloctadecoxy)octadecylbenzene
CID 175415236
2-phenyloctadecanoate
CID 22742145
tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate
CID 153322747

Frequently Asked Questions

What is the IUPAC name of tetrakis(1-phenylnonyl carbonate);tin(4+)?
The IUPAC name of tetrakis(1-phenylnonyl carbonate);tin(4+) (CID 162188042) is tetrakis(1-phenylnonyl carbonate);tin(4+).
What is the SMILES notation for tetrakis(1-phenylnonyl carbonate);tin(4+)?
The canonical SMILES for tetrakis(1-phenylnonyl carbonate);tin(4+) is CCCCCCCCC(OC(=O)[O-])c1ccccc1.CCCCCCCCC(OC(=O)[O-])c1ccccc1.CCCCCCCCC(OC(=O)[O-])c1ccccc1.CCCCCCCCC(OC(=O)[O-])c1ccccc1.[Sn+4].
What is the InChIKey of tetrakis(1-phenylnonyl carbonate);tin(4+)?
The InChIKey is ZPXNWYDNIVKJQH-UHFFFAOYSA-J. The full InChI is InChI=1S/4C16H24O3.Sn/c4*1-2-3-4-5-6-10-13-15(19-16(17)18)14-11-8-7-9-12-14;/h4*7-9,11-12,15H,2-6,10,13H2,1H3,(H,17,18);/q;;;;+4/p-4.
What are the key properties of tetrakis(1-phenylnonyl carbonate);tin(4+)?
tetrakis(1-phenylnonyl carbonate);tin(4+) has a molecular weight of 1172.14 g/mol, XLogP of 14.97, 36 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1-phenylnonyl carbonate);tin(4+) is sourced from PubChem (CID 162188042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).