1,3,5-tris[bis(2,3,4,5,6-pentachlorophenyl)methyl]-2,4,6-trichlorobenzene

C45H3Cl33 — CID 15145965

IUPAC1,3,5-tris[bis(2,3,4,5,6-pentachlorophenyl)methyl]-2,4,6-trichlorobenzene
SMILESClc1c(Cl)c(Cl)c(C(c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c2c(Cl)c(C(c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c(Cl)c(C(c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c2Cl)c(Cl)c1Cl
InChIInChI=1S/C45H3Cl33/c46-13-4(1(7-16(49)28(61)40(73)29(62)17(7)50)8-18(51)30(63)41(74)31(64)19(8)52)14(47)6(3(11-24(57)36(69)44(77)37(70)25(11)58)12-26(59)38(71)45(78)39(72)27(12)60)15(48)5(13)2(9-20(53)32(65)42(75)33(66)21(9)54)10-22(55)34(67)43(76)35(68)23(10)56/h1-3H
InChIKeyHFYLGQHBZRUGLW-UHFFFAOYSA-N
MW1713.47 g/mol
LogP32.79
Rot. Bonds9

About 1,3,5-tris[bis(2,3,4,5,6-pentachlorophenyl)methyl]-2,4,6-trichlorobenzene

1,3,5-tris[bis(2,3,4,5,6-pentachlorophenyl)methyl]-2,4,6-trichlorobenzene (PubChem CID 15145965) has the molecular formula C45H3Cl33 and a molecular weight of 1713.47 g/mol. Its IUPAC name is 1,3,5-tris[bis(2,3,4,5,6-pentachlorophenyl)methyl]-2,4,6-trichlorobenzene.

Molecular Properties

Compound Name1,3,5-tris[bis(2,3,4,5,6-pentachlorophenyl)methyl]-2,4,6-trichlorobenzene
PubChem CID15145965
Molecular FormulaC45H3Cl33
Molecular Weight1713.47 g/mol
Exact Mass1697.00
IUPAC Name1,3,5-tris[bis(2,3,4,5,6-pentachlorophenyl)methyl]-2,4,6-trichlorobenzene
SMILESClc1c(Cl)c(Cl)c(C(c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c2c(Cl)c(C(c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c(Cl)c(C(c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c2Cl)c(Cl)c1Cl
InChIInChI=1S/C45H3Cl33/c46-13-4(1(7-16(49)28(61)40(73)29(62)17(7)50)8-18(51)30(63)41(74)31(64)19(8)52)14(47)6(3(11-24(57)36(69)44(77)37(70)25(11)58)12-26(59)38(71)45(78)39(72)27(12)60)15(48)5(13)2(9-20(53)32(65)42(75)33(66)21(9)54)10-22(55)34(67)43(76)35(68)23(10)56/h1-3H
InChIKeyHFYLGQHBZRUGLW-UHFFFAOYSA-N
XLogP32.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001713.47
LogP ≤ 532.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1,3,5-tris[bis(2,3,4,5,6-pentachlorophenyl)methyl]-2,4,6-trichlorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[bis(2,3,4,5,6-pentachlorophenyl)methyl]-2,4,6-trichlorobenzene?
The IUPAC name of 1,3,5-tris[bis(2,3,4,5,6-pentachlorophenyl)methyl]-2,4,6-trichlorobenzene (CID 15145965) is 1,3,5-tris[bis(2,3,4,5,6-pentachlorophenyl)methyl]-2,4,6-trichlorobenzene.
What is the SMILES notation for 1,3,5-tris[bis(2,3,4,5,6-pentachlorophenyl)methyl]-2,4,6-trichlorobenzene?
The canonical SMILES for 1,3,5-tris[bis(2,3,4,5,6-pentachlorophenyl)methyl]-2,4,6-trichlorobenzene is Clc1c(Cl)c(Cl)c(C(c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c2c(Cl)c(C(c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c(Cl)c(C(c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c2Cl)c(Cl)c1Cl.
What is the InChIKey of 1,3,5-tris[bis(2,3,4,5,6-pentachlorophenyl)methyl]-2,4,6-trichlorobenzene?
The InChIKey is HFYLGQHBZRUGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H3Cl33/c46-13-4(1(7-16(49)28(61)40(73)29(62)17(7)50)8-18(51)30(63)41(74)31(64)19(8)52)14(47)6(3(11-24(57)36(69)44(77)37(70)25(11)58)12-26(59)38(71)45(78)39(72)27(12)60)15(48)5(13)2(9-20(53)32(65)42(75)33(66)21(9)54)10-22(55)34(67)43(76)35(68)23(10)56/h1-3H.
What are the key properties of 1,3,5-tris[bis(2,3,4,5,6-pentachlorophenyl)methyl]-2,4,6-trichlorobenzene?
1,3,5-tris[bis(2,3,4,5,6-pentachlorophenyl)methyl]-2,4,6-trichlorobenzene has a molecular weight of 1713.47 g/mol, XLogP of 32.79, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[bis(2,3,4,5,6-pentachlorophenyl)methyl]-2,4,6-trichlorobenzene is sourced from PubChem (CID 15145965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).