9-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]carbazole

C41H37BrN4 — CID 59629870

IUPAC9-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]carbazole
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cc(Br)cc(-n4c5ccccc5c5ccccc54)c3)n2)cc1
InChIInChI=1S/C41H37BrN4/c1-40(2,3)29-19-15-26(16-20-29)37-43-38(27-17-21-30(22-18-27)41(4,5)6)45-39(44-37)28-23-31(42)25-32(24-28)46-35-13-9-7-11-33(35)34-12-8-10-14-36(34)46/h7-25H,1-6H3
InChIKeyMSYRUIKBBIHWHG-UHFFFAOYSA-N
MW665.68 g/mol
LogP11.33
Rot. Bonds4

About 9-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]carbazole

9-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]carbazole (PubChem CID 59629870) has the molecular formula C41H37BrN4 and a molecular weight of 665.68 g/mol. Its IUPAC name is 9-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]carbazole.

Molecular Properties

Compound Name9-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]carbazole
PubChem CID59629870
Molecular FormulaC41H37BrN4
Molecular Weight665.68 g/mol
Exact Mass664.22
IUPAC Name9-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]carbazole
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cc(Br)cc(-n4c5ccccc5c5ccccc54)c3)n2)cc1
InChIInChI=1S/C41H37BrN4/c1-40(2,3)29-19-15-26(16-20-29)37-43-38(27-17-21-30(22-18-27)41(4,5)6)45-39(44-37)28-23-31(42)25-32(24-28)46-35-13-9-7-11-33(35)34-12-8-10-14-36(34)46/h7-25H,1-6H3
InChIKeyMSYRUIKBBIHWHG-UHFFFAOYSA-N
XLogP11.33
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.68
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]carbazole?
The IUPAC name of 9-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]carbazole (CID 59629870) is 9-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]carbazole.
What is the SMILES notation for 9-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]carbazole?
The canonical SMILES for 9-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]carbazole is CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cc(Br)cc(-n4c5ccccc5c5ccccc54)c3)n2)cc1.
What is the InChIKey of 9-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]carbazole?
The InChIKey is MSYRUIKBBIHWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37BrN4/c1-40(2,3)29-19-15-26(16-20-29)37-43-38(27-17-21-30(22-18-27)41(4,5)6)45-39(44-37)28-23-31(42)25-32(24-28)46-35-13-9-7-11-33(35)34-12-8-10-14-36(34)46/h7-25H,1-6H3.
What are the key properties of 9-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]carbazole?
9-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]carbazole has a molecular weight of 665.68 g/mol, XLogP of 11.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-bromophenyl]carbazole is sourced from PubChem (CID 59629870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).