3-[4,6-bis(6-methyl-9-pyrimidin-2-ylcarbazol-3-yl)-1,3,5-triazin-2-yl]-6-methyl-9-pyrimidin-2-ylcarbazole

C54H36N12 — CID 138693798

IUPAC3-[4,6-bis(6-methyl-9-pyrimidin-2-ylcarbazol-3-yl)-1,3,5-triazin-2-yl]-6-methyl-9-pyrimidin-2-ylcarbazole
SMILESCc1ccc2c(c1)c1cc(-c3nc(-c4ccc5c(c4)c4cc(C)ccc4n5-c4ncccn4)nc(-c4ccc5c(c4)c4cc(C)ccc4n5-c4ncccn4)n3)ccc1n2-c1ncccn1
InChIInChI=1S/C54H36N12/c1-31-7-13-43-37(25-31)40-28-34(10-16-46(40)64(43)52-55-19-4-20-56-52)49-61-50(35-11-17-47-41(29-35)38-26-32(2)8-14-44(38)65(47)53-57-21-5-22-58-53)63-51(62-49)36-12-18-48-42(30-36)39-27-33(3)9-15-45(39)66(48)54-59-23-6-24-60-54/h4-30H,1-3H3
InChIKeyMOYSTESYLKMETD-UHFFFAOYSA-N
MW852.97 g/mol
LogP11.46
Rot. Bonds6

About 3-[4,6-bis(6-methyl-9-pyrimidin-2-ylcarbazol-3-yl)-1,3,5-triazin-2-yl]-6-methyl-9-pyrimidin-2-ylcarbazole

3-[4,6-bis(6-methyl-9-pyrimidin-2-ylcarbazol-3-yl)-1,3,5-triazin-2-yl]-6-methyl-9-pyrimidin-2-ylcarbazole (PubChem CID 138693798) has the molecular formula C54H36N12 and a molecular weight of 852.97 g/mol. Its IUPAC name is 3-[4,6-bis(6-methyl-9-pyrimidin-2-ylcarbazol-3-yl)-1,3,5-triazin-2-yl]-6-methyl-9-pyrimidin-2-ylcarbazole.

Molecular Properties

Compound Name3-[4,6-bis(6-methyl-9-pyrimidin-2-ylcarbazol-3-yl)-1,3,5-triazin-2-yl]-6-methyl-9-pyrimidin-2-ylcarbazole
PubChem CID138693798
Molecular FormulaC54H36N12
Molecular Weight852.97 g/mol
Exact Mass852.32
IUPAC Name3-[4,6-bis(6-methyl-9-pyrimidin-2-ylcarbazol-3-yl)-1,3,5-triazin-2-yl]-6-methyl-9-pyrimidin-2-ylcarbazole
SMILESCc1ccc2c(c1)c1cc(-c3nc(-c4ccc5c(c4)c4cc(C)ccc4n5-c4ncccn4)nc(-c4ccc5c(c4)c4cc(C)ccc4n5-c4ncccn4)n3)ccc1n2-c1ncccn1
InChIInChI=1S/C54H36N12/c1-31-7-13-43-37(25-31)40-28-34(10-16-46(40)64(43)52-55-19-4-20-56-52)49-61-50(35-11-17-47-41(29-35)38-26-32(2)8-14-44(38)65(47)53-57-21-5-22-58-53)63-51(62-49)36-12-18-48-42(30-36)39-27-33(3)9-15-45(39)66(48)54-59-23-6-24-60-54/h4-30H,1-3H3
InChIKeyMOYSTESYLKMETD-UHFFFAOYSA-N
XLogP11.46
TPSA130.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.97
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3-[4,6-bis(6-methyl-9-pyrimidin-2-ylcarbazol-3-yl)-1,3,5-triazin-2-yl]-6-methyl-9-pyrimidin-2-ylcarbazole 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 3-[4,6-bis(6-methyl-9-pyrimidin-2-ylcarbazol-3-yl)-1,3,5-triazin-2-yl]-6-methyl-9-pyrimidin-2-ylcarbazole?
The IUPAC name of 3-[4,6-bis(6-methyl-9-pyrimidin-2-ylcarbazol-3-yl)-1,3,5-triazin-2-yl]-6-methyl-9-pyrimidin-2-ylcarbazole (CID 138693798) is 3-[4,6-bis(6-methyl-9-pyrimidin-2-ylcarbazol-3-yl)-1,3,5-triazin-2-yl]-6-methyl-9-pyrimidin-2-ylcarbazole.
What is the SMILES notation for 3-[4,6-bis(6-methyl-9-pyrimidin-2-ylcarbazol-3-yl)-1,3,5-triazin-2-yl]-6-methyl-9-pyrimidin-2-ylcarbazole?
The canonical SMILES for 3-[4,6-bis(6-methyl-9-pyrimidin-2-ylcarbazol-3-yl)-1,3,5-triazin-2-yl]-6-methyl-9-pyrimidin-2-ylcarbazole is Cc1ccc2c(c1)c1cc(-c3nc(-c4ccc5c(c4)c4cc(C)ccc4n5-c4ncccn4)nc(-c4ccc5c(c4)c4cc(C)ccc4n5-c4ncccn4)n3)ccc1n2-c1ncccn1.
What is the InChIKey of 3-[4,6-bis(6-methyl-9-pyrimidin-2-ylcarbazol-3-yl)-1,3,5-triazin-2-yl]-6-methyl-9-pyrimidin-2-ylcarbazole?
The InChIKey is MOYSTESYLKMETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N12/c1-31-7-13-43-37(25-31)40-28-34(10-16-46(40)64(43)52-55-19-4-20-56-52)49-61-50(35-11-17-47-41(29-35)38-26-32(2)8-14-44(38)65(47)53-57-21-5-22-58-53)63-51(62-49)36-12-18-48-42(30-36)39-27-33(3)9-15-45(39)66(48)54-59-23-6-24-60-54/h4-30H,1-3H3.
What are the key properties of 3-[4,6-bis(6-methyl-9-pyrimidin-2-ylcarbazol-3-yl)-1,3,5-triazin-2-yl]-6-methyl-9-pyrimidin-2-ylcarbazole?
3-[4,6-bis(6-methyl-9-pyrimidin-2-ylcarbazol-3-yl)-1,3,5-triazin-2-yl]-6-methyl-9-pyrimidin-2-ylcarbazole has a molecular weight of 852.97 g/mol, XLogP of 11.46, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-bis(6-methyl-9-pyrimidin-2-ylcarbazol-3-yl)-1,3,5-triazin-2-yl]-6-methyl-9-pyrimidin-2-ylcarbazole is sourced from PubChem (CID 138693798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).