5-[[bis(dimethylamino)-propan-2-yl-λ5-phosphanylidene]amino]-5-tert-butylimino-3-N,3-N,3-N',3-N',7-N,7-N,1-heptamethyl-7-propan-2-yl-1,2,4,6-tetraza-3λ5,5λ5,7λ5-triphosphacyclohepta-3,6-diene-3,3,7-triamine

C21H57N11P4 — CID 122663972

IUPAC5-[[bis(dimethylamino)-propan-2-yl-λ5-phosphanylidene]amino]-5-tert-butylimino-3-N,3-N,3-N',3-N',7-N,7-N,1-heptamethyl-7-propan-2-yl-1,2,4,6-tetraza-3λ5,5λ5,7λ5-triphosphacyclohepta-3,6-diene-3,3,7-triamine
SMILESCC(C)P(=NP1(=NC(C)(C)C)N=P(N(C)C)(N(C)C)NN(C)P(C(C)C)(N(C)C)=N1)(N(C)C)N(C)C
InChIInChI=1S/C21H57N11P4/c1-19(2)33(27(8)9,28(10)11)24-35(22-21(5,6)7)25-34(20(3)4,29(12)13)32(18)23-36(26-35,30(14)15)31(16)17/h19-20,23H,1-18H3
InChIKeyIAJDEIFNJGLGFS-UHFFFAOYSA-N
MW587.66 g/mol
LogP6.81
Rot. Bonds8

About 5-[[bis(dimethylamino)-propan-2-yl-λ5-phosphanylidene]amino]-5-tert-butylimino-3-N,3-N,3-N',3-N',7-N,7-N,1-heptamethyl-7-propan-2-yl-1,2,4,6-tetraza-3λ5,5λ5,7λ5-triphosphacyclohepta-3,6-diene-3,3,7-triamine

5-[[bis(dimethylamino)-propan-2-yl-λ5-phosphanylidene]amino]-5-tert-butylimino-3-N,3-N,3-N',3-N',7-N,7-N,1-heptamethyl-7-propan-2-yl-1,2,4,6-tetraza-3λ5,5λ5,7λ5-triphosphacyclohepta-3,6-diene-3,3,7-triamine (PubChem CID 122663972) has the molecular formula C21H57N11P4 and a molecular weight of 587.66 g/mol. Its IUPAC name is 5-[[bis(dimethylamino)-propan-2-yl-λ5-phosphanylidene]amino]-5-tert-butylimino-3-N,3-N,3-N',3-N',7-N,7-N,1-heptamethyl-7-propan-2-yl-1,2,4,6-tetraza-3λ5,5λ5,7λ5-triphosphacyclohepta-3,6-diene-3,3,7-triamine.

Molecular Properties

Compound Name5-[[bis(dimethylamino)-propan-2-yl-λ5-phosphanylidene]amino]-5-tert-butylimino-3-N,3-N,3-N',3-N',7-N,7-N,1-heptamethyl-7-propan-2-yl-1,2,4,6-tetraza-3λ5,5λ5,7λ5-triphosphacyclohepta-3,6-diene-3,3,7-triamine
PubChem CID122663972
Molecular FormulaC21H57N11P4
Molecular Weight587.66 g/mol
Exact Mass587.37
IUPAC Name5-[[bis(dimethylamino)-propan-2-yl-λ5-phosphanylidene]amino]-5-tert-butylimino-3-N,3-N,3-N',3-N',7-N,7-N,1-heptamethyl-7-propan-2-yl-1,2,4,6-tetraza-3λ5,5λ5,7λ5-triphosphacyclohepta-3,6-diene-3,3,7-triamine
SMILESCC(C)P(=NP1(=NC(C)(C)C)N=P(N(C)C)(N(C)C)NN(C)P(C(C)C)(N(C)C)=N1)(N(C)C)N(C)C
InChIInChI=1S/C21H57N11P4/c1-19(2)33(27(8)9,28(10)11)24-35(22-21(5,6)7)25-34(20(3)4,29(12)13)32(18)23-36(26-35,30(14)15)31(16)17/h19-20,23H,1-18H3
InChIKeyIAJDEIFNJGLGFS-UHFFFAOYSA-N
XLogP6.81
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.66
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[bis(dimethylamino)-propan-2-yl-λ5-phosphanylidene]amino]-5-tert-butylimino-3-N,3-N,3-N',3-N',7-N,7-N,1-heptamethyl-7-propan-2-yl-1,2,4,6-tetraza-3λ5,5λ5,7λ5-triphosphacyclohepta-3,6-diene-3,3,7-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[bis(dimethylamino)-propan-2-yl-λ5-phosphanylidene]amino]-5-tert-butylimino-3-N,3-N,3-N',3-N',7-N,7-N,1-heptamethyl-7-propan-2-yl-1,2,4,6-tetraza-3λ5,5λ5,7λ5-triphosphacyclohepta-3,6-diene-3,3,7-triamine?
The IUPAC name of 5-[[bis(dimethylamino)-propan-2-yl-λ5-phosphanylidene]amino]-5-tert-butylimino-3-N,3-N,3-N',3-N',7-N,7-N,1-heptamethyl-7-propan-2-yl-1,2,4,6-tetraza-3λ5,5λ5,7λ5-triphosphacyclohepta-3,6-diene-3,3,7-triamine (CID 122663972) is 5-[[bis(dimethylamino)-propan-2-yl-λ5-phosphanylidene]amino]-5-tert-butylimino-3-N,3-N,3-N',3-N',7-N,7-N,1-heptamethyl-7-propan-2-yl-1,2,4,6-tetraza-3λ5,5λ5,7λ5-triphosphacyclohepta-3,6-diene-3,3,7-triamine.
What is the SMILES notation for 5-[[bis(dimethylamino)-propan-2-yl-λ5-phosphanylidene]amino]-5-tert-butylimino-3-N,3-N,3-N',3-N',7-N,7-N,1-heptamethyl-7-propan-2-yl-1,2,4,6-tetraza-3λ5,5λ5,7λ5-triphosphacyclohepta-3,6-diene-3,3,7-triamine?
The canonical SMILES for 5-[[bis(dimethylamino)-propan-2-yl-λ5-phosphanylidene]amino]-5-tert-butylimino-3-N,3-N,3-N',3-N',7-N,7-N,1-heptamethyl-7-propan-2-yl-1,2,4,6-tetraza-3λ5,5λ5,7λ5-triphosphacyclohepta-3,6-diene-3,3,7-triamine is CC(C)P(=NP1(=NC(C)(C)C)N=P(N(C)C)(N(C)C)NN(C)P(C(C)C)(N(C)C)=N1)(N(C)C)N(C)C.
What is the InChIKey of 5-[[bis(dimethylamino)-propan-2-yl-λ5-phosphanylidene]amino]-5-tert-butylimino-3-N,3-N,3-N',3-N',7-N,7-N,1-heptamethyl-7-propan-2-yl-1,2,4,6-tetraza-3λ5,5λ5,7λ5-triphosphacyclohepta-3,6-diene-3,3,7-triamine?
The InChIKey is IAJDEIFNJGLGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H57N11P4/c1-19(2)33(27(8)9,28(10)11)24-35(22-21(5,6)7)25-34(20(3)4,29(12)13)32(18)23-36(26-35,30(14)15)31(16)17/h19-20,23H,1-18H3.
What are the key properties of 5-[[bis(dimethylamino)-propan-2-yl-λ5-phosphanylidene]amino]-5-tert-butylimino-3-N,3-N,3-N',3-N',7-N,7-N,1-heptamethyl-7-propan-2-yl-1,2,4,6-tetraza-3λ5,5λ5,7λ5-triphosphacyclohepta-3,6-diene-3,3,7-triamine?
5-[[bis(dimethylamino)-propan-2-yl-λ5-phosphanylidene]amino]-5-tert-butylimino-3-N,3-N,3-N',3-N',7-N,7-N,1-heptamethyl-7-propan-2-yl-1,2,4,6-tetraza-3λ5,5λ5,7λ5-triphosphacyclohepta-3,6-diene-3,3,7-triamine has a molecular weight of 587.66 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[bis(dimethylamino)-propan-2-yl-λ5-phosphanylidene]amino]-5-tert-butylimino-3-N,3-N,3-N',3-N',7-N,7-N,1-heptamethyl-7-propan-2-yl-1,2,4,6-tetraza-3λ5,5λ5,7λ5-triphosphacyclohepta-3,6-diene-3,3,7-triamine is sourced from PubChem (CID 122663972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).