(8E,23E,37E)-1,16-diphosphabicyclo[14.14.14]tetratetraconta-8,23,37-triene

C42H78P2 — CID 11262849

IUPAC(8E,23E,37E)-1,16-diphosphabicyclo[14.14.14]tetratetraconta-8,23,37-triene
SMILESC1=C\CCCCCCP2CCCCCC/C=C/CCCCCCP(CCCCCC/1)CCCCCC/C=C/CCCCCC2
InChIInChI=1S/C42H78P2/c1-2-8-14-20-26-32-38-44-41-35-29-23-17-11-5-3-9-15-21-27-33-39-43(37-31-25-19-13-7-1)40-34-28-22-16-10-4-6-12-18-24-30-36-42-44/h1-6H,7-42H2/b2-1-,5-3+,6-4+
InChIKeyHDPBUJLPXXFQKL-IAFSNKLZSA-N
MW645.03 g/mol
LogP15.35
Rot. Bonds

About (8E,23E,37E)-1,16-diphosphabicyclo[14.14.14]tetratetraconta-8,23,37-triene

(8E,23E,37E)-1,16-diphosphabicyclo[14.14.14]tetratetraconta-8,23,37-triene (PubChem CID 11262849) has the molecular formula C42H78P2 and a molecular weight of 645.03 g/mol. Its IUPAC name is (8E,23E,37E)-1,16-diphosphabicyclo[14.14.14]tetratetraconta-8,23,37-triene.

Molecular Properties

Compound Name(8E,23E,37E)-1,16-diphosphabicyclo[14.14.14]tetratetraconta-8,23,37-triene
PubChem CID11262849
Molecular FormulaC42H78P2
Molecular Weight645.03 g/mol
Exact Mass644.56
IUPAC Name(8E,23E,37E)-1,16-diphosphabicyclo[14.14.14]tetratetraconta-8,23,37-triene
SMILESC1=C\CCCCCCP2CCCCCC/C=C/CCCCCCP(CCCCCC/1)CCCCCC/C=C/CCCCCC2
InChIInChI=1S/C42H78P2/c1-2-8-14-20-26-32-38-44-41-35-29-23-17-11-5-3-9-15-21-27-33-39-43(37-31-25-19-13-7-1)40-34-28-22-16-10-4-6-12-18-24-30-36-42-44/h1-6H,7-42H2/b2-1-,5-3+,6-4+
InChIKeyHDPBUJLPXXFQKL-IAFSNKLZSA-N
XLogP15.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.03
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (8E,23E,37E)-1,16-diphosphabicyclo[14.14.14]tetratetraconta-8,23,37-triene with MolForge

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Related Compounds

cyclopentadecene
CID 5463009
1,12-diphosphabicyclo[10.10.10]dotriacontane
CID 101355403
(1E)-cyclooctadeca-1,8-diene
CID 173129359
(1E,8E)-cyclotetradeca-1,8-diene
CID 638080
1,22-diphosphabicyclo[20.20.20]dohexacontane
CID 101362119
(1Z,9E,17E)-cyclotetracosa-1,9,17-triene
CID 153422638
cyclopentadeca-1,7-diene
CID 154173092
(1Z,9E)-cyclooctadeca-1,9-diene
CID 143896650
(7Z)-cyclohexadeca-1,7-diene
CID 173129118
cyclohexaconta-1,5,13,17,25,29,37,41,49,53-decaene
CID 23412584
cyclotetradeca-1,6-diene
CID 90733243
(1E,5E)-cyclooctadeca-1,5-diene
CID 143896645

Frequently Asked Questions

What is the IUPAC name of (8E,23E,37E)-1,16-diphosphabicyclo[14.14.14]tetratetraconta-8,23,37-triene?
The IUPAC name of (8E,23E,37E)-1,16-diphosphabicyclo[14.14.14]tetratetraconta-8,23,37-triene (CID 11262849) is (8E,23E,37E)-1,16-diphosphabicyclo[14.14.14]tetratetraconta-8,23,37-triene.
What is the SMILES notation for (8E,23E,37E)-1,16-diphosphabicyclo[14.14.14]tetratetraconta-8,23,37-triene?
The canonical SMILES for (8E,23E,37E)-1,16-diphosphabicyclo[14.14.14]tetratetraconta-8,23,37-triene is C1=C\CCCCCCP2CCCCCC/C=C/CCCCCCP(CCCCCC/1)CCCCCC/C=C/CCCCCC2.
What is the InChIKey of (8E,23E,37E)-1,16-diphosphabicyclo[14.14.14]tetratetraconta-8,23,37-triene?
The InChIKey is HDPBUJLPXXFQKL-IAFSNKLZSA-N. The full InChI is InChI=1S/C42H78P2/c1-2-8-14-20-26-32-38-44-41-35-29-23-17-11-5-3-9-15-21-27-33-39-43(37-31-25-19-13-7-1)40-34-28-22-16-10-4-6-12-18-24-30-36-42-44/h1-6H,7-42H2/b2-1-,5-3+,6-4+.
What are the key properties of (8E,23E,37E)-1,16-diphosphabicyclo[14.14.14]tetratetraconta-8,23,37-triene?
(8E,23E,37E)-1,16-diphosphabicyclo[14.14.14]tetratetraconta-8,23,37-triene has a molecular weight of 645.03 g/mol, XLogP of 15.35, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8E,23E,37E)-1,16-diphosphabicyclo[14.14.14]tetratetraconta-8,23,37-triene is sourced from PubChem (CID 11262849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).