8-N,8-N,14-N,14-N,22-N,22-N-hexaethyl-5,11,17-trimethyl-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-8,14,22-triamine

C33H45N4P3S3 — CID 132506105

IUPAC8-N,8-N,14-N,14-N,22-N,22-N-hexaethyl-5,11,17-trimethyl-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-8,14,22-triamine
SMILESCCN(CC)P1(=S)c2cc(C)cc3c2N2c4c1cc(C)cc4P(=S)(N(CC)CC)c1cc(C)cc(c12)P3(=S)N(CC)CC
InChIInChI=1S/C33H45N4P3S3/c1-10-34(11-2)38(41)25-16-22(7)18-27-31(25)37-32-26(38)17-23(8)19-28(32)40(43,36(14-5)15-6)30-21-24(9)20-29(33(30)37)39(27,42)35(12-3)13-4/h16-21H,10-15H2,1-9H3
InChIKeyJNLFEJOFLRNLNU-UHFFFAOYSA-N
MW686.87 g/mol
LogP6.08
Rot. Bonds9

About 8-N,8-N,14-N,14-N,22-N,22-N-hexaethyl-5,11,17-trimethyl-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-8,14,22-triamine

8-N,8-N,14-N,14-N,22-N,22-N-hexaethyl-5,11,17-trimethyl-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-8,14,22-triamine (PubChem CID 132506105) has the molecular formula C33H45N4P3S3 and a molecular weight of 686.87 g/mol. Its IUPAC name is 8-N,8-N,14-N,14-N,22-N,22-N-hexaethyl-5,11,17-trimethyl-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-8,14,22-triamine.

Molecular Properties

Compound Name8-N,8-N,14-N,14-N,22-N,22-N-hexaethyl-5,11,17-trimethyl-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-8,14,22-triamine
PubChem CID132506105
Molecular FormulaC33H45N4P3S3
Molecular Weight686.87 g/mol
Exact Mass686.20
IUPAC Name8-N,8-N,14-N,14-N,22-N,22-N-hexaethyl-5,11,17-trimethyl-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-8,14,22-triamine
SMILESCCN(CC)P1(=S)c2cc(C)cc3c2N2c4c1cc(C)cc4P(=S)(N(CC)CC)c1cc(C)cc(c12)P3(=S)N(CC)CC
InChIInChI=1S/C33H45N4P3S3/c1-10-34(11-2)38(41)25-16-22(7)18-27-31(25)37-32-26(38)17-23(8)19-28(32)40(43,36(14-5)15-6)30-21-24(9)20-29(33(30)37)39(27,42)35(12-3)13-4/h16-21H,10-15H2,1-9H3
InChIKeyJNLFEJOFLRNLNU-UHFFFAOYSA-N
XLogP6.08
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.87
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-N,8-N,14-N,14-N,22-N,22-N-hexaethyl-5,11,17-trimethyl-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-8,14,22-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N,8-N,14-N,14-N,22-N,22-N-hexaethyl-5,11,17-trimethyl-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-8,14,22-triamine?
The IUPAC name of 8-N,8-N,14-N,14-N,22-N,22-N-hexaethyl-5,11,17-trimethyl-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-8,14,22-triamine (CID 132506105) is 8-N,8-N,14-N,14-N,22-N,22-N-hexaethyl-5,11,17-trimethyl-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-8,14,22-triamine.
What is the SMILES notation for 8-N,8-N,14-N,14-N,22-N,22-N-hexaethyl-5,11,17-trimethyl-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-8,14,22-triamine?
The canonical SMILES for 8-N,8-N,14-N,14-N,22-N,22-N-hexaethyl-5,11,17-trimethyl-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-8,14,22-triamine is CCN(CC)P1(=S)c2cc(C)cc3c2N2c4c1cc(C)cc4P(=S)(N(CC)CC)c1cc(C)cc(c12)P3(=S)N(CC)CC.
What is the InChIKey of 8-N,8-N,14-N,14-N,22-N,22-N-hexaethyl-5,11,17-trimethyl-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-8,14,22-triamine?
The InChIKey is JNLFEJOFLRNLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N4P3S3/c1-10-34(11-2)38(41)25-16-22(7)18-27-31(25)37-32-26(38)17-23(8)19-28(32)40(43,36(14-5)15-6)30-21-24(9)20-29(33(30)37)39(27,42)35(12-3)13-4/h16-21H,10-15H2,1-9H3.
What are the key properties of 8-N,8-N,14-N,14-N,22-N,22-N-hexaethyl-5,11,17-trimethyl-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-8,14,22-triamine?
8-N,8-N,14-N,14-N,22-N,22-N-hexaethyl-5,11,17-trimethyl-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-8,14,22-triamine has a molecular weight of 686.87 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N,8-N,14-N,14-N,22-N,22-N-hexaethyl-5,11,17-trimethyl-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-8,14,22-triamine is sourced from PubChem (CID 132506105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).