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

C35H29BN2O2 — CID 58151187

IUPAC9-[3-carbazol-9-yl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
SMILESCC1OB(c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)OC1(C)C
InChIInChI=1S/C35H29BN2O2/c1-23-35(2,3)40-36(39-23)24-20-25(37-31-16-8-4-12-27(31)28-13-5-9-17-32(28)37)22-26(21-24)38-33-18-10-6-14-29(33)30-15-7-11-19-34(30)38/h4-23H,1-3H3
InChIKeyJXUGXJWKKYSVHY-UHFFFAOYSA-N
MW520.44 g/mol
LogP7.79
Rot. Bonds3

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

9-[3-carbazol-9-yl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (PubChem CID 58151187) has the molecular formula C35H29BN2O2 and a molecular weight of 520.44 g/mol. Its IUPAC name is 9-[3-carbazol-9-yl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name9-[3-carbazol-9-yl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
PubChem CID58151187
Molecular FormulaC35H29BN2O2
Molecular Weight520.44 g/mol
Exact Mass520.23
IUPAC Name9-[3-carbazol-9-yl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
SMILESCC1OB(c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)OC1(C)C
InChIInChI=1S/C35H29BN2O2/c1-23-35(2,3)40-36(39-23)24-20-25(37-31-16-8-4-12-27(31)28-13-5-9-17-32(28)37)22-26(21-24)38-33-18-10-6-14-29(33)30-15-7-11-19-34(30)38/h4-23H,1-3H3
InChIKeyJXUGXJWKKYSVHY-UHFFFAOYSA-N
XLogP7.79
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.44
LogP ≤ 57.79
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-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The IUPAC name of 9-[3-carbazol-9-yl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (CID 58151187) is 9-[3-carbazol-9-yl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.
What is the SMILES notation for 9-[3-carbazol-9-yl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The canonical SMILES for 9-[3-carbazol-9-yl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is CC1OB(c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)OC1(C)C.
What is the InChIKey of 9-[3-carbazol-9-yl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The InChIKey is JXUGXJWKKYSVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29BN2O2/c1-23-35(2,3)40-36(39-23)24-20-25(37-31-16-8-4-12-27(31)28-13-5-9-17-32(28)37)22-26(21-24)38-33-18-10-6-14-29(33)30-15-7-11-19-34(30)38/h4-23H,1-3H3.
What are the key properties of 9-[3-carbazol-9-yl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
9-[3-carbazol-9-yl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole has a molecular weight of 520.44 g/mol, XLogP of 7.79, 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-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is sourced from PubChem (CID 58151187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).