2,5-bis[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole

C56H34N10O — CID 122593713

IUPAC2,5-bis[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cccc(-c5nnc(-c6cccc7c8ccccc8n(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c67)o5)c43)n2)cc1
InChIInChI=1S/C56H34N10O/c1-5-19-35(20-6-1)49-57-50(36-21-7-2-8-22-36)60-55(59-49)65-45-33-15-13-27-39(45)41-29-17-31-43(47(41)65)53-63-64-54(67-53)44-32-18-30-42-40-28-14-16-34-46(40)66(48(42)44)56-61-51(37-23-9-3-10-24-37)58-52(62-56)38-25-11-4-12-26-38/h1-34H
InChIKeySMCXCSGAQQAHRO-UHFFFAOYSA-N
MW862.96 g/mol
LogP12.64
Rot. Bonds8

About 2,5-bis[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole

2,5-bis[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole (PubChem CID 122593713) has the molecular formula C56H34N10O and a molecular weight of 862.96 g/mol. Its IUPAC name is 2,5-bis[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole
PubChem CID122593713
Molecular FormulaC56H34N10O
Molecular Weight862.96 g/mol
Exact Mass862.29
IUPAC Name2,5-bis[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cccc(-c5nnc(-c6cccc7c8ccccc8n(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c67)o5)c43)n2)cc1
InChIInChI=1S/C56H34N10O/c1-5-19-35(20-6-1)49-57-50(36-21-7-2-8-22-36)60-55(59-49)65-45-33-15-13-27-39(45)41-29-17-31-43(47(41)65)53-63-64-54(67-53)44-32-18-30-42-40-28-14-16-34-46(40)66(48(42)44)56-61-51(37-23-9-3-10-24-37)58-52(62-56)38-25-11-4-12-26-38/h1-34H
InChIKeySMCXCSGAQQAHRO-UHFFFAOYSA-N
XLogP12.64
TPSA126.12 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.96
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole (CID 122593713) is 2,5-bis[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cccc(-c5nnc(-c6cccc7c8ccccc8n(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c67)o5)c43)n2)cc1.
What is the InChIKey of 2,5-bis[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole?
The InChIKey is SMCXCSGAQQAHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N10O/c1-5-19-35(20-6-1)49-57-50(36-21-7-2-8-22-36)60-55(59-49)65-45-33-15-13-27-39(45)41-29-17-31-43(47(41)65)53-63-64-54(67-53)44-32-18-30-42-40-28-14-16-34-46(40)66(48(42)44)56-61-51(37-23-9-3-10-24-37)58-52(62-56)38-25-11-4-12-26-38/h1-34H.
What are the key properties of 2,5-bis[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole?
2,5-bis[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole has a molecular weight of 862.96 g/mol, XLogP of 12.64, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 122593713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).