3,8-bis(4-dibenzofuran-4-ylphenyl)-4-methyl-[1]benzofuro[3,2-b]pyridine

C48H29NO3 — CID 163664724

IUPAC3,8-bis(4-dibenzofuran-4-ylphenyl)-4-methyl-[1]benzofuro[3,2-b]pyridine
SMILESCc1c(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cnc2c1oc1ccc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc12
InChIInChI=1S/C48H29NO3/c1-28-41(32-22-20-31(21-23-32)35-11-7-13-39-37-9-3-5-15-43(37)52-48(35)39)27-49-45-40-26-33(24-25-44(40)50-46(28)45)29-16-18-30(19-17-29)34-10-6-12-38-36-8-2-4-14-42(36)51-47(34)38/h2-27H,1H3
InChIKeyIXKHDRRPCTZKJZ-UHFFFAOYSA-N
MW667.76 g/mol
LogP13.76
Rot. Bonds4

About 3,8-bis(4-dibenzofuran-4-ylphenyl)-4-methyl-[1]benzofuro[3,2-b]pyridine

3,8-bis(4-dibenzofuran-4-ylphenyl)-4-methyl-[1]benzofuro[3,2-b]pyridine (PubChem CID 163664724) has the molecular formula C48H29NO3 and a molecular weight of 667.76 g/mol. Its IUPAC name is 3,8-bis(4-dibenzofuran-4-ylphenyl)-4-methyl-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

Compound Name3,8-bis(4-dibenzofuran-4-ylphenyl)-4-methyl-[1]benzofuro[3,2-b]pyridine
PubChem CID163664724
Molecular FormulaC48H29NO3
Molecular Weight667.76 g/mol
Exact Mass667.21
IUPAC Name3,8-bis(4-dibenzofuran-4-ylphenyl)-4-methyl-[1]benzofuro[3,2-b]pyridine
SMILESCc1c(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cnc2c1oc1ccc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc12
InChIInChI=1S/C48H29NO3/c1-28-41(32-22-20-31(21-23-32)35-11-7-13-39-37-9-3-5-15-43(37)52-48(35)39)27-49-45-40-26-33(24-25-44(40)50-46(28)45)29-16-18-30(19-17-29)34-10-6-12-38-36-8-2-4-14-42(36)51-47(34)38/h2-27H,1H3
InChIKeyIXKHDRRPCTZKJZ-UHFFFAOYSA-N
XLogP13.76
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.76
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,8-bis(4-dibenzofuran-4-ylphenyl)-4-methyl-[1]benzofuro[3,2-b]pyridine?
The IUPAC name of 3,8-bis(4-dibenzofuran-4-ylphenyl)-4-methyl-[1]benzofuro[3,2-b]pyridine (CID 163664724) is 3,8-bis(4-dibenzofuran-4-ylphenyl)-4-methyl-[1]benzofuro[3,2-b]pyridine.
What is the SMILES notation for 3,8-bis(4-dibenzofuran-4-ylphenyl)-4-methyl-[1]benzofuro[3,2-b]pyridine?
The canonical SMILES for 3,8-bis(4-dibenzofuran-4-ylphenyl)-4-methyl-[1]benzofuro[3,2-b]pyridine is Cc1c(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cnc2c1oc1ccc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc12.
What is the InChIKey of 3,8-bis(4-dibenzofuran-4-ylphenyl)-4-methyl-[1]benzofuro[3,2-b]pyridine?
The InChIKey is IXKHDRRPCTZKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29NO3/c1-28-41(32-22-20-31(21-23-32)35-11-7-13-39-37-9-3-5-15-43(37)52-48(35)39)27-49-45-40-26-33(24-25-44(40)50-46(28)45)29-16-18-30(19-17-29)34-10-6-12-38-36-8-2-4-14-42(36)51-47(34)38/h2-27H,1H3.
What are the key properties of 3,8-bis(4-dibenzofuran-4-ylphenyl)-4-methyl-[1]benzofuro[3,2-b]pyridine?
3,8-bis(4-dibenzofuran-4-ylphenyl)-4-methyl-[1]benzofuro[3,2-b]pyridine has a molecular weight of 667.76 g/mol, XLogP of 13.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis(4-dibenzofuran-4-ylphenyl)-4-methyl-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 163664724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).