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

C48H48B2N2O4 — CID 58113370

IUPACN-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
SMILESCC1(C)OB(c2ccc(N(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)OC1(C)C
InChIInChI=1S/C48H48B2N2O4/c1-45(2)46(3,4)54-49(53-45)35-21-27-39(28-22-35)51(40-29-23-36(24-30-40)50-55-47(5,6)48(7,8)56-50)38-25-18-33(19-26-38)34-20-31-44-42(32-34)41-16-12-13-17-43(41)52(44)37-14-10-9-11-15-37/h9-32H,1-8H3
InChIKeyATXAAJMCGXBZET-UHFFFAOYSA-N
MW738.55 g/mol
LogP10.52
Rot. Bonds7

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

N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline (PubChem CID 58113370) has the molecular formula C48H48B2N2O4 and a molecular weight of 738.55 g/mol. Its IUPAC name is N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline.

Molecular Properties

Compound NameN-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
PubChem CID58113370
Molecular FormulaC48H48B2N2O4
Molecular Weight738.55 g/mol
Exact Mass738.38
IUPAC NameN-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
SMILESCC1(C)OB(c2ccc(N(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)OC1(C)C
InChIInChI=1S/C48H48B2N2O4/c1-45(2)46(3,4)54-49(53-45)35-21-27-39(28-22-35)51(40-29-23-36(24-30-40)50-55-47(5,6)48(7,8)56-50)38-25-18-33(19-26-38)34-20-31-44-42(32-34)41-16-12-13-17-43(41)52(44)37-14-10-9-11-15-37/h9-32H,1-8H3
InChIKeyATXAAJMCGXBZET-UHFFFAOYSA-N
XLogP10.52
TPSA45.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.55
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4'-Bis(9H-carbazol-9-yl)biphenyl
CID 11248716
Tris(4-carbazoyl-9-ylphenyl)amine
CID 9962045
9-n-Octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 11318555
9-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-9H-carbazole
CID 11850073
2,2'-Di(9H-carbazol-9-yl)biphenyl
CID 12046749
9-Phenyl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 12177223
4,4'-Bis(9-carbazolyl)-2,2'-dimethylbiphenyl
CID 22020378
9-(Heptadecan-9-yl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
CID 51341870
9-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
CID 56924967
2,2'-Bis(4-(carbazol-9-yl)phenyl)-biphenyl
CID 57935312
9-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-9H-carbazole
CID 58690899
4,4'-Bis(3,6-di-tert-butyl-9h-carbazol-9-yl)-1,1'-biphenyl
CID 59399845

Frequently Asked Questions

What is the IUPAC name of N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline?
The IUPAC name of N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline (CID 58113370) is N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline.
What is the SMILES notation for N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline?
The canonical SMILES for N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline is CC1(C)OB(c2ccc(N(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)OC1(C)C.
What is the InChIKey of N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline?
The InChIKey is ATXAAJMCGXBZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48B2N2O4/c1-45(2)46(3,4)54-49(53-45)35-21-27-39(28-22-35)51(40-29-23-36(24-30-40)50-55-47(5,6)48(7,8)56-50)38-25-18-33(19-26-38)34-20-31-44-42(32-34)41-16-12-13-17-43(41)52(44)37-14-10-9-11-15-37/h9-32H,1-8H3.
What are the key properties of N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline?
N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline has a molecular weight of 738.55 g/mol, XLogP of 10.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline is sourced from PubChem (CID 58113370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).