3,6-di(dibenzofuran-4-yl)-9-phenyl-4,4a-dihydrocarbazole

C42H27NO2 — CID 134222984

IUPAC3,6-di(dibenzofuran-4-yl)-9-phenyl-4,4a-dihydrocarbazole
SMILESC1=C(c2cccc3c2oc2ccccc23)CC2C(=C1)N(c1ccccc1)c1ccc(-c3cccc4c3oc3ccccc34)cc12
InChIInChI=1S/C42H27NO2/c1-2-10-28(11-3-1)43-37-22-20-26(29-14-8-16-33-31-12-4-6-18-39(31)44-41(29)33)24-35(37)36-25-27(21-23-38(36)43)30-15-9-17-34-32-13-5-7-19-40(32)45-42(30)34/h1-24,36H,25H2
InChIKeyJLZONPMEPDNQSR-UHFFFAOYSA-N
MW577.68 g/mol
LogP11.76
Rot. Bonds3

About 3,6-di(dibenzofuran-4-yl)-9-phenyl-4,4a-dihydrocarbazole

3,6-di(dibenzofuran-4-yl)-9-phenyl-4,4a-dihydrocarbazole (PubChem CID 134222984) has the molecular formula C42H27NO2 and a molecular weight of 577.68 g/mol. Its IUPAC name is 3,6-di(dibenzofuran-4-yl)-9-phenyl-4,4a-dihydrocarbazole.

Molecular Properties

Compound Name3,6-di(dibenzofuran-4-yl)-9-phenyl-4,4a-dihydrocarbazole
PubChem CID134222984
Molecular FormulaC42H27NO2
Molecular Weight577.68 g/mol
Exact Mass577.20
IUPAC Name3,6-di(dibenzofuran-4-yl)-9-phenyl-4,4a-dihydrocarbazole
SMILESC1=C(c2cccc3c2oc2ccccc23)CC2C(=C1)N(c1ccccc1)c1ccc(-c3cccc4c3oc3ccccc34)cc12
InChIInChI=1S/C42H27NO2/c1-2-10-28(11-3-1)43-37-22-20-26(29-14-8-16-33-31-12-4-6-18-39(31)44-41(29)33)24-35(37)36-25-27(21-23-38(36)43)30-15-9-17-34-32-13-5-7-19-40(32)45-42(30)34/h1-24,36H,25H2
InChIKeyJLZONPMEPDNQSR-UHFFFAOYSA-N
XLogP11.76
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-di(dibenzofuran-4-yl)-9-phenyl-4,4a-dihydrocarbazole?
The IUPAC name of 3,6-di(dibenzofuran-4-yl)-9-phenyl-4,4a-dihydrocarbazole (CID 134222984) is 3,6-di(dibenzofuran-4-yl)-9-phenyl-4,4a-dihydrocarbazole.
What is the SMILES notation for 3,6-di(dibenzofuran-4-yl)-9-phenyl-4,4a-dihydrocarbazole?
The canonical SMILES for 3,6-di(dibenzofuran-4-yl)-9-phenyl-4,4a-dihydrocarbazole is C1=C(c2cccc3c2oc2ccccc23)CC2C(=C1)N(c1ccccc1)c1ccc(-c3cccc4c3oc3ccccc34)cc12.
What is the InChIKey of 3,6-di(dibenzofuran-4-yl)-9-phenyl-4,4a-dihydrocarbazole?
The InChIKey is JLZONPMEPDNQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NO2/c1-2-10-28(11-3-1)43-37-22-20-26(29-14-8-16-33-31-12-4-6-18-39(31)44-41(29)33)24-35(37)36-25-27(21-23-38(36)43)30-15-9-17-34-32-13-5-7-19-40(32)45-42(30)34/h1-24,36H,25H2.
What are the key properties of 3,6-di(dibenzofuran-4-yl)-9-phenyl-4,4a-dihydrocarbazole?
3,6-di(dibenzofuran-4-yl)-9-phenyl-4,4a-dihydrocarbazole has a molecular weight of 577.68 g/mol, XLogP of 11.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-di(dibenzofuran-4-yl)-9-phenyl-4,4a-dihydrocarbazole is sourced from PubChem (CID 134222984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).