5,11-diphenyl-2-(4-pyridin-4-ylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole

C47H38BN3O2 — CID 123305055

IUPAC5,11-diphenyl-2-(4-pyridin-4-ylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2cc4c(cc2n3-c2ccccc2)c2cc(-c3ccc(-c5ccncc5)cc3)ccc2n4-c2ccccc2)OC1(C)C
InChIInChI=1S/C47H38BN3O2/c1-46(2)47(3,4)53-48(52-46)35-20-22-43-39(28-35)41-30-44-40(29-45(41)51(43)37-13-9-6-10-14-37)38-27-34(19-21-42(38)50(44)36-11-7-5-8-12-36)32-17-15-31(16-18-32)33-23-25-49-26-24-33/h5-30H,1-4H3
InChIKeyZWMMQNWTDVSJCW-UHFFFAOYSA-N
MW687.65 g/mol
LogP10.91
Rot. Bonds5

About 5,11-diphenyl-2-(4-pyridin-4-ylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole

5,11-diphenyl-2-(4-pyridin-4-ylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole (PubChem CID 123305055) has the molecular formula C47H38BN3O2 and a molecular weight of 687.65 g/mol. Its IUPAC name is 5,11-diphenyl-2-(4-pyridin-4-ylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole.

Molecular Properties

Compound Name5,11-diphenyl-2-(4-pyridin-4-ylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole
PubChem CID123305055
Molecular FormulaC47H38BN3O2
Molecular Weight687.65 g/mol
Exact Mass687.31
IUPAC Name5,11-diphenyl-2-(4-pyridin-4-ylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2cc4c(cc2n3-c2ccccc2)c2cc(-c3ccc(-c5ccncc5)cc3)ccc2n4-c2ccccc2)OC1(C)C
InChIInChI=1S/C47H38BN3O2/c1-46(2)47(3,4)53-48(52-46)35-20-22-43-39(28-35)41-30-44-40(29-45(41)51(43)37-13-9-6-10-14-37)38-27-34(19-21-42(38)50(44)36-11-7-5-8-12-36)32-17-15-31(16-18-32)33-23-25-49-26-24-33/h5-30H,1-4H3
InChIKeyZWMMQNWTDVSJCW-UHFFFAOYSA-N
XLogP10.91
TPSA41.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.65
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 14366510
1,3,5-Tris(2-(9-ethylcabazyl-3)ethylene)benzene
CID 16218121
3,6-Ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-ethylcarbazol-3-yl]carbazole
CID 99652784
5,10-Dimethyl-2-[1-(3-propylphenyl)indol-6-yl]phenanthridin-5-ium chloride
CID 164611513
5,9-Dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride
CID 164612817
5,9-Dimethyl-2-[1-(3-propylphenyl)indol-6-yl]phenanthridin-5-ium chloride
CID 164618343
2-(1-Benzylindol-6-yl)-5,9-dimethylphenanthridin-5-ium chloride
CID 164625709
5,10-Dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride
CID 164628151
5,11-Dioctyl-2,8-bis[4-(trifluoromethyl)phenyl]indolo[3,2-b]carbazole
CID 102033935
8,8-Bis(4-carbazol-9-ylphenyl)-11-fluoro-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 168339181
1,6-Dibenzyl-5,11-dimethylpyrido[4,3-b]carbazole
CID 330921

Frequently Asked Questions

What is the IUPAC name of 5,11-diphenyl-2-(4-pyridin-4-ylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole?
The IUPAC name of 5,11-diphenyl-2-(4-pyridin-4-ylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole (CID 123305055) is 5,11-diphenyl-2-(4-pyridin-4-ylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole.
What is the SMILES notation for 5,11-diphenyl-2-(4-pyridin-4-ylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole?
The canonical SMILES for 5,11-diphenyl-2-(4-pyridin-4-ylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole is CC1(C)OB(c2ccc3c(c2)c2cc4c(cc2n3-c2ccccc2)c2cc(-c3ccc(-c5ccncc5)cc3)ccc2n4-c2ccccc2)OC1(C)C.
What is the InChIKey of 5,11-diphenyl-2-(4-pyridin-4-ylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole?
The InChIKey is ZWMMQNWTDVSJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38BN3O2/c1-46(2)47(3,4)53-48(52-46)35-20-22-43-39(28-35)41-30-44-40(29-45(41)51(43)37-13-9-6-10-14-37)38-27-34(19-21-42(38)50(44)36-11-7-5-8-12-36)32-17-15-31(16-18-32)33-23-25-49-26-24-33/h5-30H,1-4H3.
What are the key properties of 5,11-diphenyl-2-(4-pyridin-4-ylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole?
5,11-diphenyl-2-(4-pyridin-4-ylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole has a molecular weight of 687.65 g/mol, XLogP of 10.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-diphenyl-2-(4-pyridin-4-ylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole is sourced from PubChem (CID 123305055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).