6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5H-indeno[1,2-d]pyrimidine

C38H25N5 — CID 118243400

IUPAC6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5H-indeno[1,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5cccc6c5Cc5cncnc5-6)cc4)c3)n2)cc1
InChIInChI=1S/C38H25N5/c1-3-9-27(10-4-1)36-41-37(28-11-5-2-6-12-28)43-38(42-36)30-14-7-13-29(21-30)25-17-19-26(20-18-25)32-15-8-16-33-34(32)22-31-23-39-24-40-35(31)33/h1-21,23-24H,22H2
InChIKeyKPTDDLLHXOLOHY-UHFFFAOYSA-N
MW551.65 g/mol
LogP8.57
Rot. Bonds5

About 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5H-indeno[1,2-d]pyrimidine

6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5H-indeno[1,2-d]pyrimidine (PubChem CID 118243400) has the molecular formula C38H25N5 and a molecular weight of 551.65 g/mol. Its IUPAC name is 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5H-indeno[1,2-d]pyrimidine.

Molecular Properties

Compound Name6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5H-indeno[1,2-d]pyrimidine
PubChem CID118243400
Molecular FormulaC38H25N5
Molecular Weight551.65 g/mol
Exact Mass551.21
IUPAC Name6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5H-indeno[1,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5cccc6c5Cc5cncnc5-6)cc4)c3)n2)cc1
InChIInChI=1S/C38H25N5/c1-3-9-27(10-4-1)36-41-37(28-11-5-2-6-12-28)43-38(42-36)30-14-7-13-29(21-30)25-17-19-26(20-18-25)32-15-8-16-33-34(32)22-31-23-39-24-40-35(31)33/h1-21,23-24H,22H2
InChIKeyKPTDDLLHXOLOHY-UHFFFAOYSA-N
XLogP8.57
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5H-indeno[1,2-d]pyrimidine?
The IUPAC name of 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5H-indeno[1,2-d]pyrimidine (CID 118243400) is 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5H-indeno[1,2-d]pyrimidine.
What is the SMILES notation for 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5H-indeno[1,2-d]pyrimidine?
The canonical SMILES for 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5H-indeno[1,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5cccc6c5Cc5cncnc5-6)cc4)c3)n2)cc1.
What is the InChIKey of 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5H-indeno[1,2-d]pyrimidine?
The InChIKey is KPTDDLLHXOLOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N5/c1-3-9-27(10-4-1)36-41-37(28-11-5-2-6-12-28)43-38(42-36)30-14-7-13-29(21-30)25-17-19-26(20-18-25)32-15-8-16-33-34(32)22-31-23-39-24-40-35(31)33/h1-21,23-24H,22H2.
What are the key properties of 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5H-indeno[1,2-d]pyrimidine?
6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5H-indeno[1,2-d]pyrimidine has a molecular weight of 551.65 g/mol, XLogP of 8.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5H-indeno[1,2-d]pyrimidine is sourced from PubChem (CID 118243400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).