3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole

C37H32BN3O2 — CID 123593756

IUPAC3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole
SMILESCC1(C)OB(c2ccc(-c3ccc4c(c3)c3ccc5c(ccn5-c5ccccc5)c3n4-c3ccccc3)nc2)OC1(C)C
InChIInChI=1S/C37H32BN3O2/c1-36(2)37(3,4)43-38(42-36)26-16-18-32(39-24-26)25-15-19-34-31(23-25)29-17-20-33-30(21-22-40(33)27-11-7-5-8-12-27)35(29)41(34)28-13-9-6-10-14-28/h5-24H,1-4H3
InChIKeyZDJHLUFPKXVSMB-UHFFFAOYSA-N
MW561.49 g/mol
LogP8.09
Rot. Bonds4

About 3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole

3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole (PubChem CID 123593756) has the molecular formula C37H32BN3O2 and a molecular weight of 561.49 g/mol. Its IUPAC name is 3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole.

Molecular Properties

Compound Name3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole
PubChem CID123593756
Molecular FormulaC37H32BN3O2
Molecular Weight561.49 g/mol
Exact Mass561.26
IUPAC Name3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole
SMILESCC1(C)OB(c2ccc(-c3ccc4c(c3)c3ccc5c(ccn5-c5ccccc5)c3n4-c3ccccc3)nc2)OC1(C)C
InChIInChI=1S/C37H32BN3O2/c1-36(2)37(3,4)43-38(42-36)26-16-18-32(39-24-26)25-15-19-34-31(23-25)29-17-20-33-30(21-22-40(33)27-11-7-5-8-12-27)35(29)41(34)28-13-9-6-10-14-28/h5-24H,1-4H3
InChIKeyZDJHLUFPKXVSMB-UHFFFAOYSA-N
XLogP8.09
TPSA41.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.49
LogP ≤ 58.09
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

1-Pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole
CID 52948379
1-Benzyl-5-(4,4,5,5-tetramethyl-(1,3,2)dioxaborolan-2-yl)-1H-indole
CID 58374760
1,3,5-Tris(2-(9-ethylcabazyl-3)ethylene)benzene
CID 16218121
9-Phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9H-carbazole
CID 58340519
9,9'-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-phenylene)bis(9H-carbazole)
CID 59372091
3,9-Diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 71143518
5,10,15-Trimethyl-10,15-dihydro-5H-diindolo[3,2-a:3',2'-c]carbazole
CID 12629253
9-Phenyl-3-(2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-9H-carbazole
CID 135743559
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
3-[3-[3,5-bis[9-[3-(diethylamino)propyl]carbazol-3-yl]phenyl]carbazol-9-yl]-N,N-diethylpropan-1-amine
CID 172467929
9-Phenyl-3-pyridin-2-ylcarbazole
CID 57703129
2,5-Bis(4-(carbazol-9-yl)phenyl)pyridine
CID 59413292

Frequently Asked Questions

What is the IUPAC name of 3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole?
The IUPAC name of 3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole (CID 123593756) is 3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole.
What is the SMILES notation for 3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole?
The canonical SMILES for 3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole is CC1(C)OB(c2ccc(-c3ccc4c(c3)c3ccc5c(ccn5-c5ccccc5)c3n4-c3ccccc3)nc2)OC1(C)C.
What is the InChIKey of 3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole?
The InChIKey is ZDJHLUFPKXVSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32BN3O2/c1-36(2)37(3,4)43-38(42-36)26-16-18-32(39-24-26)25-15-19-34-31(23-25)29-17-20-33-30(21-22-40(33)27-11-7-5-8-12-27)35(29)41(34)28-13-9-6-10-14-28/h5-24H,1-4H3.
What are the key properties of 3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole?
3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole has a molecular weight of 561.49 g/mol, XLogP of 8.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole is sourced from PubChem (CID 123593756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).