4,4-dichloro-11-[4-(4,4-dichloro-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-11-yl)butyl]-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene

C34H42Cl4N10P6 — CID 5248781

IUPAC4,4-dichloro-11-[4-(4,4-dichloro-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-11-yl)butyl]-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene
SMILESClP1(Cl)=NP2(=NP(c3ccccc3)(c3ccccc3)=N1)NCCCN2CCCCN1CCCNP12=NP(c1ccccc1)(c1ccccc1)=NP(Cl)(Cl)=N2
InChIInChI=1S/C34H42Cl4N10P6/c35-51(36)41-49(31-17-5-1-6-18-31,32-19-7-2-8-20-32)43-53(45-51)39-25-15-29-47(53)27-13-14-28-48-30-16-26-40-54(48)44-50(42-52(37,38)46-54,33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-12,17-24,39-40H,13-16,25-30H2
InChIKeyOGUJKABWXALHSX-UHFFFAOYSA-N
MW918.44 g/mol
LogP12.66
Rot. Bonds9

About 4,4-dichloro-11-[4-(4,4-dichloro-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-11-yl)butyl]-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene

4,4-dichloro-11-[4-(4,4-dichloro-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-11-yl)butyl]-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene (PubChem CID 5248781) has the molecular formula C34H42Cl4N10P6 and a molecular weight of 918.44 g/mol. Its IUPAC name is 4,4-dichloro-11-[4-(4,4-dichloro-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-11-yl)butyl]-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene.

Molecular Properties

Compound Name4,4-dichloro-11-[4-(4,4-dichloro-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-11-yl)butyl]-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene
PubChem CID5248781
Molecular FormulaC34H42Cl4N10P6
Molecular Weight918.44 g/mol
Exact Mass916.08
IUPAC Name4,4-dichloro-11-[4-(4,4-dichloro-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-11-yl)butyl]-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene
SMILESClP1(Cl)=NP2(=NP(c3ccccc3)(c3ccccc3)=N1)NCCCN2CCCCN1CCCNP12=NP(c1ccccc1)(c1ccccc1)=NP(Cl)(Cl)=N2
InChIInChI=1S/C34H42Cl4N10P6/c35-51(36)41-49(31-17-5-1-6-18-31,32-19-7-2-8-20-32)43-53(45-51)39-25-15-29-47(53)27-13-14-28-48-30-16-26-40-54(48)44-50(42-52(37,38)46-54,33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-12,17-24,39-40H,13-16,25-30H2
InChIKeyOGUJKABWXALHSX-UHFFFAOYSA-N
XLogP12.66
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.44
LogP ≤ 512.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4,4-dichloro-11-[4-(4,4-dichloro-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-11-yl)butyl]-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-dichloro-11-[4-(4,4-dichloro-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-11-yl)butyl]-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene?
The IUPAC name of 4,4-dichloro-11-[4-(4,4-dichloro-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-11-yl)butyl]-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene (CID 5248781) is 4,4-dichloro-11-[4-(4,4-dichloro-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-11-yl)butyl]-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene.
What is the SMILES notation for 4,4-dichloro-11-[4-(4,4-dichloro-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-11-yl)butyl]-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene?
The canonical SMILES for 4,4-dichloro-11-[4-(4,4-dichloro-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-11-yl)butyl]-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene is ClP1(Cl)=NP2(=NP(c3ccccc3)(c3ccccc3)=N1)NCCCN2CCCCN1CCCNP12=NP(c1ccccc1)(c1ccccc1)=NP(Cl)(Cl)=N2.
What is the InChIKey of 4,4-dichloro-11-[4-(4,4-dichloro-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-11-yl)butyl]-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene?
The InChIKey is OGUJKABWXALHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42Cl4N10P6/c35-51(36)41-49(31-17-5-1-6-18-31,32-19-7-2-8-20-32)43-53(45-51)39-25-15-29-47(53)27-13-14-28-48-30-16-26-40-54(48)44-50(42-52(37,38)46-54,33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-12,17-24,39-40H,13-16,25-30H2.
What are the key properties of 4,4-dichloro-11-[4-(4,4-dichloro-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-11-yl)butyl]-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene?
4,4-dichloro-11-[4-(4,4-dichloro-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-11-yl)butyl]-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene has a molecular weight of 918.44 g/mol, XLogP of 12.66, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichloro-11-[4-(4,4-dichloro-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-trien-11-yl)butyl]-2,2-diphenyl-1,3,5,7,11-pentaza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene is sourced from PubChem (CID 5248781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).