1-N,1-N,2-N,2-N,4-N,4-N,6-heptamethyl-3-[(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)-bis[2,3,6-tris(dimethylamino)-4-methylphenyl]silyl]benzene-1,2,4-triamine

C48H79N9Si — CID 88962822

IUPAC1-N,1-N,2-N,2-N,4-N,4-N,6-heptamethyl-3-[(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)-bis[2,3,6-tris(dimethylamino)-4-methylphenyl]silyl]benzene-1,2,4-triamine
SMILESCC1=C(C)C(C)C([Si](c2c(N(C)C)cc(C)c(N(C)C)c2N(C)C)(c2c(N(C)C)cc(C)c(N(C)C)c2N(C)C)c2c(N(C)C)cc(C)c(N(C)C)c2N(C)C)=C1C
InChIInChI=1S/C48H79N9Si/c1-29-26-36(49(8)9)46(42(55(20)21)39(29)52(14)15)58(45-34(6)32(4)33(5)35(45)7,47-37(50(10)11)27-30(2)40(53(16)17)43(47)56(22)23)48-38(51(12)13)28-31(3)41(54(18)19)44(48)57(24)25/h26-28,34H,1-25H3
InChIKeyKZUPJVUJHZNIGY-UHFFFAOYSA-N
MW810.31 g/mol
LogP6.52
Rot. Bonds13

About 1-N,1-N,2-N,2-N,4-N,4-N,6-heptamethyl-3-[(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)-bis[2,3,6-tris(dimethylamino)-4-methylphenyl]silyl]benzene-1,2,4-triamine

1-N,1-N,2-N,2-N,4-N,4-N,6-heptamethyl-3-[(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)-bis[2,3,6-tris(dimethylamino)-4-methylphenyl]silyl]benzene-1,2,4-triamine (PubChem CID 88962822) has the molecular formula C48H79N9Si and a molecular weight of 810.31 g/mol. Its IUPAC name is 1-N,1-N,2-N,2-N,4-N,4-N,6-heptamethyl-3-[(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)-bis[2,3,6-tris(dimethylamino)-4-methylphenyl]silyl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name1-N,1-N,2-N,2-N,4-N,4-N,6-heptamethyl-3-[(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)-bis[2,3,6-tris(dimethylamino)-4-methylphenyl]silyl]benzene-1,2,4-triamine
PubChem CID88962822
Molecular FormulaC48H79N9Si
Molecular Weight810.31 g/mol
Exact Mass809.62
IUPAC Name1-N,1-N,2-N,2-N,4-N,4-N,6-heptamethyl-3-[(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)-bis[2,3,6-tris(dimethylamino)-4-methylphenyl]silyl]benzene-1,2,4-triamine
SMILESCC1=C(C)C(C)C([Si](c2c(N(C)C)cc(C)c(N(C)C)c2N(C)C)(c2c(N(C)C)cc(C)c(N(C)C)c2N(C)C)c2c(N(C)C)cc(C)c(N(C)C)c2N(C)C)=C1C
InChIInChI=1S/C48H79N9Si/c1-29-26-36(49(8)9)46(42(55(20)21)39(29)52(14)15)58(45-34(6)32(4)33(5)35(45)7,47-37(50(10)11)27-30(2)40(53(16)17)43(47)56(22)23)48-38(51(12)13)28-31(3)41(54(18)19)44(48)57(24)25/h26-28,34H,1-25H3
InChIKeyKZUPJVUJHZNIGY-UHFFFAOYSA-N
XLogP6.52
TPSA29.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.31
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,2-N,2-N,4-N,4-N,6-heptamethyl-3-[(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)-bis[2,3,6-tris(dimethylamino)-4-methylphenyl]silyl]benzene-1,2,4-triamine?
The IUPAC name of 1-N,1-N,2-N,2-N,4-N,4-N,6-heptamethyl-3-[(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)-bis[2,3,6-tris(dimethylamino)-4-methylphenyl]silyl]benzene-1,2,4-triamine (CID 88962822) is 1-N,1-N,2-N,2-N,4-N,4-N,6-heptamethyl-3-[(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)-bis[2,3,6-tris(dimethylamino)-4-methylphenyl]silyl]benzene-1,2,4-triamine.
What is the SMILES notation for 1-N,1-N,2-N,2-N,4-N,4-N,6-heptamethyl-3-[(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)-bis[2,3,6-tris(dimethylamino)-4-methylphenyl]silyl]benzene-1,2,4-triamine?
The canonical SMILES for 1-N,1-N,2-N,2-N,4-N,4-N,6-heptamethyl-3-[(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)-bis[2,3,6-tris(dimethylamino)-4-methylphenyl]silyl]benzene-1,2,4-triamine is CC1=C(C)C(C)C([Si](c2c(N(C)C)cc(C)c(N(C)C)c2N(C)C)(c2c(N(C)C)cc(C)c(N(C)C)c2N(C)C)c2c(N(C)C)cc(C)c(N(C)C)c2N(C)C)=C1C.
What is the InChIKey of 1-N,1-N,2-N,2-N,4-N,4-N,6-heptamethyl-3-[(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)-bis[2,3,6-tris(dimethylamino)-4-methylphenyl]silyl]benzene-1,2,4-triamine?
The InChIKey is KZUPJVUJHZNIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H79N9Si/c1-29-26-36(49(8)9)46(42(55(20)21)39(29)52(14)15)58(45-34(6)32(4)33(5)35(45)7,47-37(50(10)11)27-30(2)40(53(16)17)43(47)56(22)23)48-38(51(12)13)28-31(3)41(54(18)19)44(48)57(24)25/h26-28,34H,1-25H3.
What are the key properties of 1-N,1-N,2-N,2-N,4-N,4-N,6-heptamethyl-3-[(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)-bis[2,3,6-tris(dimethylamino)-4-methylphenyl]silyl]benzene-1,2,4-triamine?
1-N,1-N,2-N,2-N,4-N,4-N,6-heptamethyl-3-[(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)-bis[2,3,6-tris(dimethylamino)-4-methylphenyl]silyl]benzene-1,2,4-triamine has a molecular weight of 810.31 g/mol, XLogP of 6.52, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,2-N,2-N,4-N,4-N,6-heptamethyl-3-[(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)-bis[2,3,6-tris(dimethylamino)-4-methylphenyl]silyl]benzene-1,2,4-triamine is sourced from PubChem (CID 88962822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).