9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole

C36H31BN2O2 — CID 59372091

IUPAC9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
SMILESCC1(C)OB(c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)OC1(C)C
InChIInChI=1S/C36H31BN2O2/c1-35(2)36(3,4)41-37(40-35)24-21-25(38-31-17-9-5-13-27(31)28-14-6-10-18-32(28)38)23-26(22-24)39-33-19-11-7-15-29(33)30-16-8-12-20-34(30)39/h5-23H,1-4H3
InChIKeyADMPYRNBAYKWOL-UHFFFAOYSA-N
MW534.47 g/mol
LogP8.18
Rot. Bonds3

About 9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole

9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (PubChem CID 59372091) has the molecular formula C36H31BN2O2 and a molecular weight of 534.47 g/mol. Its IUPAC name is 9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
PubChem CID59372091
Molecular FormulaC36H31BN2O2
Molecular Weight534.47 g/mol
Exact Mass534.25
IUPAC Name9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
SMILESCC1(C)OB(c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)OC1(C)C
InChIInChI=1S/C36H31BN2O2/c1-35(2)36(3,4)41-37(40-35)24-21-25(38-31-17-9-5-13-27(31)28-14-6-10-18-32(28)38)23-26(22-24)39-33-19-11-7-15-29(33)30-16-8-12-20-34(30)39/h5-23H,1-4H3
InChIKeyADMPYRNBAYKWOL-UHFFFAOYSA-N
XLogP8.18
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.47
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The IUPAC name of 9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (CID 59372091) is 9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.
What is the SMILES notation for 9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The canonical SMILES for 9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is CC1(C)OB(c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)OC1(C)C.
What is the InChIKey of 9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The InChIKey is ADMPYRNBAYKWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31BN2O2/c1-35(2)36(3,4)41-37(40-35)24-21-25(38-31-17-9-5-13-27(31)28-14-6-10-18-32(28)38)23-26(22-24)39-33-19-11-7-15-29(33)30-16-8-12-20-34(30)39/h5-23H,1-4H3.
What are the key properties of 9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole has a molecular weight of 534.47 g/mol, XLogP of 8.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is sourced from PubChem (CID 59372091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).