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

C26H25BN2O2 — CID 144631978

IUPAC1-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-pyrrolo[2,3-a]carbazole
SMILESCC1(C)OB(c2ccc3[nH]c4c(ccc5ccn(-c6ccccc6)c54)c3c2)OC1(C)C
InChIInChI=1S/C26H25BN2O2/c1-25(2)26(3,4)31-27(30-25)18-11-13-22-21(16-18)20-12-10-17-14-15-29(24(17)23(20)28-22)19-8-6-5-7-9-19/h5-16,28H,1-4H3
InChIKeyKJMOAATTXGTFQR-UHFFFAOYSA-N
MW408.31 g/mol
LogP5.56
Rot. Bonds2

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

1-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-pyrrolo[2,3-a]carbazole (PubChem CID 144631978) has the molecular formula C26H25BN2O2 and a molecular weight of 408.31 g/mol. Its IUPAC name is 1-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-pyrrolo[2,3-a]carbazole.

Molecular Properties

Compound Name1-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-pyrrolo[2,3-a]carbazole
PubChem CID144631978
Molecular FormulaC26H25BN2O2
Molecular Weight408.31 g/mol
Exact Mass408.20
IUPAC Name1-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-pyrrolo[2,3-a]carbazole
SMILESCC1(C)OB(c2ccc3[nH]c4c(ccc5ccn(-c6ccccc6)c54)c3c2)OC1(C)C
InChIInChI=1S/C26H25BN2O2/c1-25(2)26(3,4)31-27(30-25)18-11-13-22-21(16-18)20-12-10-17-14-15-29(24(17)23(20)28-22)19-8-6-5-7-9-19/h5-16,28H,1-4H3
InChIKeyKJMOAATTXGTFQR-UHFFFAOYSA-N
XLogP5.56
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.31
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 14196436
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9H-Pyrido(3,4-b)indole, 1-methyl-4-(1-methyl-2-pyrrolidinyl)-, (S)-
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2,5-Bis(3-indolylmethyl)pyrazine
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11,12-Dihydro-11-phenylindolo[2,3-a]carbazole
CID 59365871
9-Methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-pyrrolo[2,3-a]carbazole?
The IUPAC name of 1-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-pyrrolo[2,3-a]carbazole (CID 144631978) is 1-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-pyrrolo[2,3-a]carbazole.
What is the SMILES notation for 1-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-pyrrolo[2,3-a]carbazole?
The canonical SMILES for 1-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-pyrrolo[2,3-a]carbazole is CC1(C)OB(c2ccc3[nH]c4c(ccc5ccn(-c6ccccc6)c54)c3c2)OC1(C)C.
What is the InChIKey of 1-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-pyrrolo[2,3-a]carbazole?
The InChIKey is KJMOAATTXGTFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BN2O2/c1-25(2)26(3,4)31-27(30-25)18-11-13-22-21(16-18)20-12-10-17-14-15-29(24(17)23(20)28-22)19-8-6-5-7-9-19/h5-16,28H,1-4H3.
What are the key properties of 1-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-pyrrolo[2,3-a]carbazole?
1-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-pyrrolo[2,3-a]carbazole has a molecular weight of 408.31 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-pyrrolo[2,3-a]carbazole is sourced from PubChem (CID 144631978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).