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

C44H61O3P — CID 101372195

IUPAC6,20-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
SMILESCCCCCCCCCCCCc1ccc2c3c(ccc2c1)O[PH+]([O-])Oc1ccc2cc(CCCCCCCCCCCC)ccc2c1-3
InChIInChI=1S/C44H61O3P/c1-3-5-7-9-11-13-15-17-19-21-23-35-25-29-39-37(33-35)27-31-41-43(39)44-40-30-26-36(24-22-20-18-16-14-12-10-8-6-4-2)34-38(40)28-32-42(44)47-48(45)46-41/h25-34,48H,3-24H2,1-2H3
InChIKeySSLHYVCQHFWWCX-UHFFFAOYSA-N
MW668.94 g/mol
LogP13.68
Rot. Bonds22

About 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

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 (PubChem CID 101372195) has the molecular formula C44H61O3P and a molecular weight of 668.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,20-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
PubChem CID101372195
Molecular FormulaC44H61O3P
Molecular Weight668.94 g/mol
Exact Mass668.44
IUPAC Name6,20-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
SMILESCCCCCCCCCCCCc1ccc2c3c(ccc2c1)O[PH+]([O-])Oc1ccc2cc(CCCCCCCCCCCC)ccc2c1-3
InChIInChI=1S/C44H61O3P/c1-3-5-7-9-11-13-15-17-19-21-23-35-25-29-39-37(33-35)27-31-41-43(39)44-40-30-26-36(24-22-20-18-16-14-12-10-8-6-4-2)34-38(40)28-32-42(44)47-48(45)46-41/h25-34,48H,3-24H2,1-2H3
InChIKeySSLHYVCQHFWWCX-UHFFFAOYSA-N
XLogP13.68
TPSA41.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.94
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
13-hydroxy-6,20-dioctyl-12,14-dioxa-13-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
CID 91263278
6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene
CID 162784810
ethane;2-hexylnaphthalene
CID 142191207
2-octylanthracene
CID 23131226
9,10-dibromo-2,6-didecylanthracene
CID 141357715
6-pentylnaphthalen-1-ol
CID 69480806

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCc1ccc2c3c(ccc2c1)O[PH+]([O-])Oc1ccc2cc(CCCCCCCCCCCC)ccc2c1-3.
What is the InChIKey of 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?
The InChIKey is SSLHYVCQHFWWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H61O3P/c1-3-5-7-9-11-13-15-17-19-21-23-35-25-29-39-37(33-35)27-31-41-43(39)44-40-30-26-36(24-22-20-18-16-14-12-10-8-6-4-2)34-38(40)28-32-42(44)47-48(45)46-41/h25-34,48H,3-24H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 668.94 g/mol, XLogP of 13.68, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101372195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).