tris(6,20-dioctyl-13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide);yttrium(3+)

C108H132O12P3Y — CID 11981000

IUPACtris(6,20-dioctyl-13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide);yttrium(3+)
SMILESCCCCCCCCc1ccc2c3c(ccc2c1)OP(=O)([O-])Oc1ccc2cc(CCCCCCCC)ccc2c1-3.CCCCCCCCc1ccc2c3c(ccc2c1)OP(=O)([O-])Oc1ccc2cc(CCCCCCCC)ccc2c1-3.CCCCCCCCc1ccc2c3c(ccc2c1)OP(=O)([O-])Oc1ccc2cc(CCCCCCCC)ccc2c1-3.[Y+3]
InChIInChI=1S/3C36H45O4P.Y/c3*1-3-5-7-9-11-13-15-27-17-21-31-29(25-27)19-23-33-35(31)36-32-22-18-28(16-14-12-10-8-6-4-2)26-30(32)20-24-34(36)40-41(37,38)39-33;/h3*17-26H,3-16H2,1-2H3,(H,37,38);/q;;;+3/p-3
InChIKeyQZVZIVMSISWBRY-UHFFFAOYSA-K
MW1804.06 g/mol
LogP32.11
Rot. Bonds42

About tris(6,20-dioctyl-13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide);yttrium(3+)

tris(6,20-dioctyl-13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide);yttrium(3+) (PubChem CID 11981000) has the molecular formula C108H132O12P3Y and a molecular weight of 1804.06 g/mol. Its IUPAC name is tris(6,20-dioctyl-13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide);yttrium(3+).

Molecular Properties

Compound Nametris(6,20-dioctyl-13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide);yttrium(3+)
PubChem CID11981000
Molecular FormulaC108H132O12P3Y
Molecular Weight1804.06 g/mol
Exact Mass1802.80
IUPAC Nametris(6,20-dioctyl-13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide);yttrium(3+)
SMILESCCCCCCCCc1ccc2c3c(ccc2c1)OP(=O)([O-])Oc1ccc2cc(CCCCCCCC)ccc2c1-3.CCCCCCCCc1ccc2c3c(ccc2c1)OP(=O)([O-])Oc1ccc2cc(CCCCCCCC)ccc2c1-3.CCCCCCCCc1ccc2c3c(ccc2c1)OP(=O)([O-])Oc1ccc2cc(CCCCCCCC)ccc2c1-3.[Y+3]
InChIInChI=1S/3C36H45O4P.Y/c3*1-3-5-7-9-11-13-15-27-17-21-31-29(25-27)19-23-33-35(31)36-32-22-18-28(16-14-12-10-8-6-4-2)26-30(32)20-24-34(36)40-41(37,38)39-33;/h3*17-26H,3-16H2,1-2H3,(H,37,38);/q;;;+3/p-3
InChIKeyQZVZIVMSISWBRY-UHFFFAOYSA-K
XLogP32.11
TPSA175.77 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001804.06
LogP ≤ 532.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tris(6,20-dioctyl-13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide);yttrium(3+) with MolForge

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Related Compounds

6,20-didodecyl-13-oxido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
CID 101372195
18,19-dibromo-6,31-didodecyl-12,15,22,25-tetraoxahexacyclo[24.8.0.02,11.03,8.016,21.029,34]tetratriaconta-1(26),2(11),3(8),4,6,9,16,18,20,27,29(34),30,32-tridecaene
CID 101126933
13-hydroxy-6,9,17,20-tetraoctyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide
CID 66646525
barium(2+);bis(2,6-di(undecyl)naphthalene-1-sulfonate)
CID 101319062
barium(2+);bis(2,6-di(heptadecyl)naphthalene-1-sulfonate)
CID 101319305
sodium 2,6-dihexylnaphthalene-1-sulfonate
CID 101324254
7,17-dioctyl-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene
CID 132570503
7,20-dipentylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
CID 58411397
9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene
CID 158576615
18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 123838982
barium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate)
CID 101319764
calcium bis(1,6-di(undecyl)naphthalene-2-sulfonate)
CID 101325414

Frequently Asked Questions

What is the IUPAC name of tris(6,20-dioctyl-13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide);yttrium(3+)?
The IUPAC name of tris(6,20-dioctyl-13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide);yttrium(3+) (CID 11981000) is tris(6,20-dioctyl-13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide);yttrium(3+).
What is the SMILES notation for tris(6,20-dioctyl-13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide);yttrium(3+)?
The canonical SMILES for tris(6,20-dioctyl-13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide);yttrium(3+) is CCCCCCCCc1ccc2c3c(ccc2c1)OP(=O)([O-])Oc1ccc2cc(CCCCCCCC)ccc2c1-3.CCCCCCCCc1ccc2c3c(ccc2c1)OP(=O)([O-])Oc1ccc2cc(CCCCCCCC)ccc2c1-3.CCCCCCCCc1ccc2c3c(ccc2c1)OP(=O)([O-])Oc1ccc2cc(CCCCCCCC)ccc2c1-3.[Y+3].
What is the InChIKey of tris(6,20-dioctyl-13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide);yttrium(3+)?
The InChIKey is QZVZIVMSISWBRY-UHFFFAOYSA-K. The full InChI is InChI=1S/3C36H45O4P.Y/c3*1-3-5-7-9-11-13-15-27-17-21-31-29(25-27)19-23-33-35(31)36-32-22-18-28(16-14-12-10-8-6-4-2)26-30(32)20-24-34(36)40-41(37,38)39-33;/h3*17-26H,3-16H2,1-2H3,(H,37,38);/q;;;+3/p-3.
What are the key properties of tris(6,20-dioctyl-13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide);yttrium(3+)?
tris(6,20-dioctyl-13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide);yttrium(3+) has a molecular weight of 1804.06 g/mol, XLogP of 32.11, 42 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(6,20-dioctyl-13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide);yttrium(3+) is sourced from PubChem (CID 11981000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).