10-phenyl-3-(3-pyridin-2-ylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole

C37H32BN3O2 — CID 90062729

IUPAC10-phenyl-3-(3-pyridin-2-ylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2ccc4c(ccn4-c4cccc(-c5ccccn5)c4)c2n3-c2ccccc2)OC1(C)C
InChIInChI=1S/C37H32BN3O2/c1-36(2)37(3,4)43-38(42-36)26-16-18-34-31(24-26)29-17-19-33-30(35(29)41(34)27-12-6-5-7-13-27)20-22-40(33)28-14-10-11-25(23-28)32-15-8-9-21-39-32/h5-24H,1-4H3
InChIKeyDTDRAQUTSUTDGA-UHFFFAOYSA-N
MW561.49 g/mol
LogP8.09
Rot. Bonds4

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

10-phenyl-3-(3-pyridin-2-ylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole (PubChem CID 90062729) has the molecular formula C37H32BN3O2 and a molecular weight of 561.49 g/mol. Its IUPAC name is 10-phenyl-3-(3-pyridin-2-ylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole.

Molecular Properties

Compound Name10-phenyl-3-(3-pyridin-2-ylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole
PubChem CID90062729
Molecular FormulaC37H32BN3O2
Molecular Weight561.49 g/mol
Exact Mass561.26
IUPAC Name10-phenyl-3-(3-pyridin-2-ylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2ccc4c(ccn4-c4cccc(-c5ccccn5)c4)c2n3-c2ccccc2)OC1(C)C
InChIInChI=1S/C37H32BN3O2/c1-36(2)37(3,4)43-38(42-36)26-16-18-34-31(24-26)29-17-19-33-30(35(29)41(34)27-12-6-5-7-13-27)20-22-40(33)28-14-10-11-25(23-28)32-15-8-9-21-39-32/h5-24H,1-4H3
InChIKeyDTDRAQUTSUTDGA-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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Frequently Asked Questions

What is the IUPAC name of 10-phenyl-3-(3-pyridin-2-ylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole?
The IUPAC name of 10-phenyl-3-(3-pyridin-2-ylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole (CID 90062729) is 10-phenyl-3-(3-pyridin-2-ylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole.
What is the SMILES notation for 10-phenyl-3-(3-pyridin-2-ylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole?
The canonical SMILES for 10-phenyl-3-(3-pyridin-2-ylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole is CC1(C)OB(c2ccc3c(c2)c2ccc4c(ccn4-c4cccc(-c5ccccn5)c4)c2n3-c2ccccc2)OC1(C)C.
What is the InChIKey of 10-phenyl-3-(3-pyridin-2-ylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole?
The InChIKey is DTDRAQUTSUTDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32BN3O2/c1-36(2)37(3,4)43-38(42-36)26-16-18-34-31(24-26)29-17-19-33-30(35(29)41(34)27-12-6-5-7-13-27)20-22-40(33)28-14-10-11-25(23-28)32-15-8-9-21-39-32/h5-24H,1-4H3.
What are the key properties of 10-phenyl-3-(3-pyridin-2-ylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole?
10-phenyl-3-(3-pyridin-2-ylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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 10-phenyl-3-(3-pyridin-2-ylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole is sourced from PubChem (CID 90062729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).