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

C48H39BN2O2 — CID 144896825

IUPAC9-phenyl-2-[3-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
SMILESCC1(C)OB(c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)OC1(C)C
InChIInChI=1S/C48H39BN2O2/c1-47(2)48(3,4)53-49(52-47)36-28-34(32-24-26-45-42(30-32)40-20-12-14-22-44(40)50(45)37-15-7-5-8-16-37)27-35(29-36)33-23-25-41-39-19-11-13-21-43(39)51(46(41)31-33)38-17-9-6-10-18-38/h5-31H,1-4H3
InChIKeyXGBGKXYTSCRBOX-UHFFFAOYSA-N
MW686.66 g/mol
LogP11.51
Rot. Bonds5

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

9-phenyl-2-[3-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (PubChem CID 144896825) has the molecular formula C48H39BN2O2 and a molecular weight of 686.66 g/mol. Its IUPAC name is 9-phenyl-2-[3-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name9-phenyl-2-[3-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
PubChem CID144896825
Molecular FormulaC48H39BN2O2
Molecular Weight686.66 g/mol
Exact Mass686.31
IUPAC Name9-phenyl-2-[3-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
SMILESCC1(C)OB(c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)OC1(C)C
InChIInChI=1S/C48H39BN2O2/c1-47(2)48(3,4)53-49(52-47)36-28-34(32-24-26-45-42(30-32)40-20-12-14-22-44(40)50(45)37-15-7-5-8-16-37)27-35(29-36)33-23-25-41-39-19-11-13-21-43(39)51(46(41)31-33)38-17-9-6-10-18-38/h5-31H,1-4H3
InChIKeyXGBGKXYTSCRBOX-UHFFFAOYSA-N
XLogP11.51
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.66
LogP ≤ 511.51
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-phenyl-2-[3-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The IUPAC name of 9-phenyl-2-[3-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (CID 144896825) is 9-phenyl-2-[3-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.
What is the SMILES notation for 9-phenyl-2-[3-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The canonical SMILES for 9-phenyl-2-[3-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is CC1(C)OB(c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)OC1(C)C.
What is the InChIKey of 9-phenyl-2-[3-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The InChIKey is XGBGKXYTSCRBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39BN2O2/c1-47(2)48(3,4)53-49(52-47)36-28-34(32-24-26-45-42(30-32)40-20-12-14-22-44(40)50(45)37-15-7-5-8-16-37)27-35(29-36)33-23-25-41-39-19-11-13-21-43(39)51(46(41)31-33)38-17-9-6-10-18-38/h5-31H,1-4H3.
What are the key properties of 9-phenyl-2-[3-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
9-phenyl-2-[3-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole has a molecular weight of 686.66 g/mol, XLogP of 11.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-2-[3-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is sourced from PubChem (CID 144896825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).