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

C44H29N5 — CID 118243317

IUPAC6-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-5H-indeno[1,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5cccc6c5Cc5cncnc5-6)c4)n3)cc2)cc1
InChIInChI=1S/C44H29N5/c1-3-9-29(10-4-1)31-17-21-33(22-18-31)42-47-43(34-23-19-32(20-24-34)30-11-5-2-6-12-30)49-44(48-42)36-14-7-13-35(25-36)38-15-8-16-39-40(38)26-37-27-45-28-46-41(37)39/h1-25,27-28H,26H2
InChIKeyHVGJUQWCNBODJE-UHFFFAOYSA-N
MW627.75 g/mol
LogP10.23
Rot. Bonds6

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

6-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-5H-indeno[1,2-d]pyrimidine (PubChem CID 118243317) has the molecular formula C44H29N5 and a molecular weight of 627.75 g/mol. Its IUPAC name is 6-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-5H-indeno[1,2-d]pyrimidine.

Molecular Properties

Compound Name6-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-5H-indeno[1,2-d]pyrimidine
PubChem CID118243317
Molecular FormulaC44H29N5
Molecular Weight627.75 g/mol
Exact Mass627.24
IUPAC Name6-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-5H-indeno[1,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5cccc6c5Cc5cncnc5-6)c4)n3)cc2)cc1
InChIInChI=1S/C44H29N5/c1-3-9-29(10-4-1)31-17-21-33(22-18-31)42-47-43(34-23-19-32(20-24-34)30-11-5-2-6-12-30)49-44(48-42)36-14-7-13-35(25-36)38-15-8-16-39-40(38)26-37-27-45-28-46-41(37)39/h1-25,27-28H,26H2
InChIKeyHVGJUQWCNBODJE-UHFFFAOYSA-N
XLogP10.23
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-5H-indeno[1,2-d]pyrimidine?
The IUPAC name of 6-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-5H-indeno[1,2-d]pyrimidine (CID 118243317) is 6-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-5H-indeno[1,2-d]pyrimidine.
What is the SMILES notation for 6-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-5H-indeno[1,2-d]pyrimidine?
The canonical SMILES for 6-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-5H-indeno[1,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5cccc6c5Cc5cncnc5-6)c4)n3)cc2)cc1.
What is the InChIKey of 6-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-5H-indeno[1,2-d]pyrimidine?
The InChIKey is HVGJUQWCNBODJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N5/c1-3-9-29(10-4-1)31-17-21-33(22-18-31)42-47-43(34-23-19-32(20-24-34)30-11-5-2-6-12-30)49-44(48-42)36-14-7-13-35(25-36)38-15-8-16-39-40(38)26-37-27-45-28-46-41(37)39/h1-25,27-28H,26H2.
What are the key properties of 6-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-5H-indeno[1,2-d]pyrimidine?
6-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-5H-indeno[1,2-d]pyrimidine has a molecular weight of 627.75 g/mol, XLogP of 10.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-5H-indeno[1,2-d]pyrimidine is sourced from PubChem (CID 118243317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).