1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole

C30H28BNO2 — CID 154596597

IUPAC1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole
SMILESCC1(C)OB(c2cccc(-c3cn(-c4ccccc4)c4c3ccc3ccccc34)c2)OC1(C)C
InChIInChI=1S/C30H28BNO2/c1-29(2)30(3,4)34-31(33-29)23-13-10-12-22(19-23)27-20-32(24-14-6-5-7-15-24)28-25-16-9-8-11-21(25)17-18-26(27)28/h5-20H,1-4H3
InChIKeySNERDINPLXXVHZ-UHFFFAOYSA-N
MW445.37 g/mol
LogP6.75
Rot. Bonds3

About 1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole

1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole (PubChem CID 154596597) has the molecular formula C30H28BNO2 and a molecular weight of 445.37 g/mol. Its IUPAC name is 1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole.

Molecular Properties

Compound Name1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole
PubChem CID154596597
Molecular FormulaC30H28BNO2
Molecular Weight445.37 g/mol
Exact Mass445.22
IUPAC Name1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole
SMILESCC1(C)OB(c2cccc(-c3cn(-c4ccccc4)c4c3ccc3ccccc34)c2)OC1(C)C
InChIInChI=1S/C30H28BNO2/c1-29(2)30(3,4)34-31(33-29)23-13-10-12-22(19-23)27-20-32(24-14-6-5-7-15-24)28-25-16-9-8-11-21(25)17-18-26(27)28/h5-20H,1-4H3
InChIKeySNERDINPLXXVHZ-UHFFFAOYSA-N
XLogP6.75
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.37
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole?
The IUPAC name of 1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole (CID 154596597) is 1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole.
What is the SMILES notation for 1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole?
The canonical SMILES for 1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole is CC1(C)OB(c2cccc(-c3cn(-c4ccccc4)c4c3ccc3ccccc34)c2)OC1(C)C.
What is the InChIKey of 1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole?
The InChIKey is SNERDINPLXXVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BNO2/c1-29(2)30(3,4)34-31(33-29)23-13-10-12-22(19-23)27-20-32(24-14-6-5-7-15-24)28-25-16-9-8-11-21(25)17-18-26(27)28/h5-20H,1-4H3.
What are the key properties of 1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole?
1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole has a molecular weight of 445.37 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole is sourced from PubChem (CID 154596597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).