1-[4,6-bis(2,3,4,5,6,7-hexamethylindol-1-yl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7-hexamethylindole

C45H54N6 — CID 58250514

IUPAC1-[4,6-bis(2,3,4,5,6,7-hexamethylindol-1-yl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7-hexamethylindole
SMILESCc1c(C)c(C)c2c(c1C)c(C)c(C)n2-c1nc(-n2c(C)c(C)c3c(C)c(C)c(C)c(C)c32)nc(-n2c(C)c(C)c3c(C)c(C)c(C)c(C)c32)n1
InChIInChI=1S/C45H54N6/c1-19-22(4)28(10)40-37(25(19)7)31(13)34(16)49(40)43-46-44(50-35(17)32(14)38-26(8)20(2)23(5)29(11)41(38)50)48-45(47-43)51-36(18)33(15)39-27(9)21(3)24(6)30(12)42(39)51/h1-18H3
InChIKeySTXKPENJIISLBR-UHFFFAOYSA-N
MW678.97 g/mol
LogP11.25
Rot. Bonds3

About 1-[4,6-bis(2,3,4,5,6,7-hexamethylindol-1-yl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7-hexamethylindole

1-[4,6-bis(2,3,4,5,6,7-hexamethylindol-1-yl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7-hexamethylindole (PubChem CID 58250514) has the molecular formula C45H54N6 and a molecular weight of 678.97 g/mol. Its IUPAC name is 1-[4,6-bis(2,3,4,5,6,7-hexamethylindol-1-yl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7-hexamethylindole.

Molecular Properties

Compound Name1-[4,6-bis(2,3,4,5,6,7-hexamethylindol-1-yl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7-hexamethylindole
PubChem CID58250514
Molecular FormulaC45H54N6
Molecular Weight678.97 g/mol
Exact Mass678.44
IUPAC Name1-[4,6-bis(2,3,4,5,6,7-hexamethylindol-1-yl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7-hexamethylindole
SMILESCc1c(C)c(C)c2c(c1C)c(C)c(C)n2-c1nc(-n2c(C)c(C)c3c(C)c(C)c(C)c(C)c32)nc(-n2c(C)c(C)c3c(C)c(C)c(C)c(C)c32)n1
InChIInChI=1S/C45H54N6/c1-19-22(4)28(10)40-37(25(19)7)31(13)34(16)49(40)43-46-44(50-35(17)32(14)38-26(8)20(2)23(5)29(11)41(38)50)48-45(47-43)51-36(18)33(15)39-27(9)21(3)24(6)30(12)42(39)51/h1-18H3
InChIKeySTXKPENJIISLBR-UHFFFAOYSA-N
XLogP11.25
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.97
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(2,3,4,5,6,7-hexamethylindol-1-yl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7-hexamethylindole?
The IUPAC name of 1-[4,6-bis(2,3,4,5,6,7-hexamethylindol-1-yl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7-hexamethylindole (CID 58250514) is 1-[4,6-bis(2,3,4,5,6,7-hexamethylindol-1-yl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7-hexamethylindole.
What is the SMILES notation for 1-[4,6-bis(2,3,4,5,6,7-hexamethylindol-1-yl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7-hexamethylindole?
The canonical SMILES for 1-[4,6-bis(2,3,4,5,6,7-hexamethylindol-1-yl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7-hexamethylindole is Cc1c(C)c(C)c2c(c1C)c(C)c(C)n2-c1nc(-n2c(C)c(C)c3c(C)c(C)c(C)c(C)c32)nc(-n2c(C)c(C)c3c(C)c(C)c(C)c(C)c32)n1.
What is the InChIKey of 1-[4,6-bis(2,3,4,5,6,7-hexamethylindol-1-yl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7-hexamethylindole?
The InChIKey is STXKPENJIISLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N6/c1-19-22(4)28(10)40-37(25(19)7)31(13)34(16)49(40)43-46-44(50-35(17)32(14)38-26(8)20(2)23(5)29(11)41(38)50)48-45(47-43)51-36(18)33(15)39-27(9)21(3)24(6)30(12)42(39)51/h1-18H3.
What are the key properties of 1-[4,6-bis(2,3,4,5,6,7-hexamethylindol-1-yl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7-hexamethylindole?
1-[4,6-bis(2,3,4,5,6,7-hexamethylindol-1-yl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7-hexamethylindole has a molecular weight of 678.97 g/mol, XLogP of 11.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(2,3,4,5,6,7-hexamethylindol-1-yl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7-hexamethylindole is sourced from PubChem (CID 58250514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).