3-(3-carbazol-9-yldibenzofuran-2-yl)-9-isoquinolin-5-ylcarbazole

C45H27N3O — CID 118530330

IUPAC3-(3-carbazol-9-yldibenzofuran-2-yl)-9-isoquinolin-5-ylcarbazole
SMILESc1cc(-n2c3ccccc3c3cc(-c4cc5c(cc4-n4c6ccccc6c6ccccc64)oc4ccccc45)ccc32)c2ccncc2c1
InChIInChI=1S/C45H27N3O/c1-5-15-39-31(11-1)32-12-2-6-16-40(32)48(39)43-26-45-37(34-14-4-8-19-44(34)49-45)25-35(43)28-20-21-42-36(24-28)33-13-3-7-17-41(33)47(42)38-18-9-10-29-27-46-23-22-30(29)38/h1-27H
InChIKeyBBUKQCXIIYTLJJ-UHFFFAOYSA-N
MW625.73 g/mol
LogP12.00
Rot. Bonds3

About 3-(3-carbazol-9-yldibenzofuran-2-yl)-9-isoquinolin-5-ylcarbazole

3-(3-carbazol-9-yldibenzofuran-2-yl)-9-isoquinolin-5-ylcarbazole (PubChem CID 118530330) has the molecular formula C45H27N3O and a molecular weight of 625.73 g/mol. Its IUPAC name is 3-(3-carbazol-9-yldibenzofuran-2-yl)-9-isoquinolin-5-ylcarbazole.

Molecular Properties

Compound Name3-(3-carbazol-9-yldibenzofuran-2-yl)-9-isoquinolin-5-ylcarbazole
PubChem CID118530330
Molecular FormulaC45H27N3O
Molecular Weight625.73 g/mol
Exact Mass625.22
IUPAC Name3-(3-carbazol-9-yldibenzofuran-2-yl)-9-isoquinolin-5-ylcarbazole
SMILESc1cc(-n2c3ccccc3c3cc(-c4cc5c(cc4-n4c6ccccc6c6ccccc64)oc4ccccc45)ccc32)c2ccncc2c1
InChIInChI=1S/C45H27N3O/c1-5-15-39-31(11-1)32-12-2-6-16-40(32)48(39)43-26-45-37(34-14-4-8-19-44(34)49-45)25-35(43)28-20-21-42-36(24-28)33-13-3-7-17-41(33)47(42)38-18-9-10-29-27-46-23-22-30(29)38/h1-27H
InChIKeyBBUKQCXIIYTLJJ-UHFFFAOYSA-N
XLogP12.00
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.73
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-carbazol-9-yldibenzofuran-2-yl)-9-isoquinolin-5-ylcarbazole?
The IUPAC name of 3-(3-carbazol-9-yldibenzofuran-2-yl)-9-isoquinolin-5-ylcarbazole (CID 118530330) is 3-(3-carbazol-9-yldibenzofuran-2-yl)-9-isoquinolin-5-ylcarbazole.
What is the SMILES notation for 3-(3-carbazol-9-yldibenzofuran-2-yl)-9-isoquinolin-5-ylcarbazole?
The canonical SMILES for 3-(3-carbazol-9-yldibenzofuran-2-yl)-9-isoquinolin-5-ylcarbazole is c1cc(-n2c3ccccc3c3cc(-c4cc5c(cc4-n4c6ccccc6c6ccccc64)oc4ccccc45)ccc32)c2ccncc2c1.
What is the InChIKey of 3-(3-carbazol-9-yldibenzofuran-2-yl)-9-isoquinolin-5-ylcarbazole?
The InChIKey is BBUKQCXIIYTLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3O/c1-5-15-39-31(11-1)32-12-2-6-16-40(32)48(39)43-26-45-37(34-14-4-8-19-44(34)49-45)25-35(43)28-20-21-42-36(24-28)33-13-3-7-17-41(33)47(42)38-18-9-10-29-27-46-23-22-30(29)38/h1-27H.
What are the key properties of 3-(3-carbazol-9-yldibenzofuran-2-yl)-9-isoquinolin-5-ylcarbazole?
3-(3-carbazol-9-yldibenzofuran-2-yl)-9-isoquinolin-5-ylcarbazole has a molecular weight of 625.73 g/mol, XLogP of 12.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbazol-9-yldibenzofuran-2-yl)-9-isoquinolin-5-ylcarbazole is sourced from PubChem (CID 118530330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).