5-[chloro-bis[2,4,5-tris(dimethylamino)-3-methylphenyl]silyl]-1-N,1-N,2-N,2-N,4-N,4-N,3-heptamethylbenzene-1,2,4-triamine

C39H66ClN9Si — CID 88963789

IUPAC5-[chloro-bis[2,4,5-tris(dimethylamino)-3-methylphenyl]silyl]-1-N,1-N,2-N,2-N,4-N,4-N,3-heptamethylbenzene-1,2,4-triamine
SMILESCc1c(N(C)C)c(N(C)C)cc([Si](Cl)(c2cc(N(C)C)c(N(C)C)c(C)c2N(C)C)c2cc(N(C)C)c(N(C)C)c(C)c2N(C)C)c1N(C)C
InChIInChI=1S/C39H66ClN9Si/c1-25-34(44(10)11)28(41(4)5)22-31(37(25)47(16)17)50(40,32-23-29(42(6)7)35(45(12)13)26(2)38(32)48(18)19)33-24-30(43(8)9)36(46(14)15)27(3)39(33)49(20)21/h22-24H,1-21H3
InChIKeyYBRGCKCKMFSEBX-UHFFFAOYSA-N
MW724.56 g/mol
LogP4.41
Rot. Bonds12

About 5-[chloro-bis[2,4,5-tris(dimethylamino)-3-methylphenyl]silyl]-1-N,1-N,2-N,2-N,4-N,4-N,3-heptamethylbenzene-1,2,4-triamine

5-[chloro-bis[2,4,5-tris(dimethylamino)-3-methylphenyl]silyl]-1-N,1-N,2-N,2-N,4-N,4-N,3-heptamethylbenzene-1,2,4-triamine (PubChem CID 88963789) has the molecular formula C39H66ClN9Si and a molecular weight of 724.56 g/mol. Its IUPAC name is 5-[chloro-bis[2,4,5-tris(dimethylamino)-3-methylphenyl]silyl]-1-N,1-N,2-N,2-N,4-N,4-N,3-heptamethylbenzene-1,2,4-triamine.

Molecular Properties

Compound Name5-[chloro-bis[2,4,5-tris(dimethylamino)-3-methylphenyl]silyl]-1-N,1-N,2-N,2-N,4-N,4-N,3-heptamethylbenzene-1,2,4-triamine
PubChem CID88963789
Molecular FormulaC39H66ClN9Si
Molecular Weight724.56 g/mol
Exact Mass723.49
IUPAC Name5-[chloro-bis[2,4,5-tris(dimethylamino)-3-methylphenyl]silyl]-1-N,1-N,2-N,2-N,4-N,4-N,3-heptamethylbenzene-1,2,4-triamine
SMILESCc1c(N(C)C)c(N(C)C)cc([Si](Cl)(c2cc(N(C)C)c(N(C)C)c(C)c2N(C)C)c2cc(N(C)C)c(N(C)C)c(C)c2N(C)C)c1N(C)C
InChIInChI=1S/C39H66ClN9Si/c1-25-34(44(10)11)28(41(4)5)22-31(37(25)47(16)17)50(40,32-23-29(42(6)7)35(45(12)13)26(2)38(32)48(18)19)33-24-30(43(8)9)36(46(14)15)27(3)39(33)49(20)21/h22-24H,1-21H3
InChIKeyYBRGCKCKMFSEBX-UHFFFAOYSA-N
XLogP4.41
TPSA29.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.56
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[chloro-bis[2,4,5-tris(dimethylamino)-3-methylphenyl]silyl]-1-N,1-N,2-N,2-N,4-N,4-N,3-heptamethylbenzene-1,2,4-triamine?
The IUPAC name of 5-[chloro-bis[2,4,5-tris(dimethylamino)-3-methylphenyl]silyl]-1-N,1-N,2-N,2-N,4-N,4-N,3-heptamethylbenzene-1,2,4-triamine (CID 88963789) is 5-[chloro-bis[2,4,5-tris(dimethylamino)-3-methylphenyl]silyl]-1-N,1-N,2-N,2-N,4-N,4-N,3-heptamethylbenzene-1,2,4-triamine.
What is the SMILES notation for 5-[chloro-bis[2,4,5-tris(dimethylamino)-3-methylphenyl]silyl]-1-N,1-N,2-N,2-N,4-N,4-N,3-heptamethylbenzene-1,2,4-triamine?
The canonical SMILES for 5-[chloro-bis[2,4,5-tris(dimethylamino)-3-methylphenyl]silyl]-1-N,1-N,2-N,2-N,4-N,4-N,3-heptamethylbenzene-1,2,4-triamine is Cc1c(N(C)C)c(N(C)C)cc([Si](Cl)(c2cc(N(C)C)c(N(C)C)c(C)c2N(C)C)c2cc(N(C)C)c(N(C)C)c(C)c2N(C)C)c1N(C)C.
What is the InChIKey of 5-[chloro-bis[2,4,5-tris(dimethylamino)-3-methylphenyl]silyl]-1-N,1-N,2-N,2-N,4-N,4-N,3-heptamethylbenzene-1,2,4-triamine?
The InChIKey is YBRGCKCKMFSEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66ClN9Si/c1-25-34(44(10)11)28(41(4)5)22-31(37(25)47(16)17)50(40,32-23-29(42(6)7)35(45(12)13)26(2)38(32)48(18)19)33-24-30(43(8)9)36(46(14)15)27(3)39(33)49(20)21/h22-24H,1-21H3.
What are the key properties of 5-[chloro-bis[2,4,5-tris(dimethylamino)-3-methylphenyl]silyl]-1-N,1-N,2-N,2-N,4-N,4-N,3-heptamethylbenzene-1,2,4-triamine?
5-[chloro-bis[2,4,5-tris(dimethylamino)-3-methylphenyl]silyl]-1-N,1-N,2-N,2-N,4-N,4-N,3-heptamethylbenzene-1,2,4-triamine has a molecular weight of 724.56 g/mol, XLogP of 4.41, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-bis[2,4,5-tris(dimethylamino)-3-methylphenyl]silyl]-1-N,1-N,2-N,2-N,4-N,4-N,3-heptamethylbenzene-1,2,4-triamine is sourced from PubChem (CID 88963789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).