2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-indole

C27H35B2NO4 — CID 58316064

IUPAC2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-indole
SMILESCc1cc2c(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)ccc(B3OC(C)(C)C(C)(C)O3)c2[nH]1
InChIInChI=1S/C27H35B2NO4/c1-17-16-21-20(14-15-22(23(21)30-17)29-33-26(6,7)27(8,9)34-29)18-10-12-19(13-11-18)28-31-24(2,3)25(4,5)32-28/h10-16,30H,1-9H3
InChIKeySAZSQGWVZMLWOQ-UHFFFAOYSA-N
MW459.20 g/mol
LogP4.74
Rot. Bonds3

About 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-indole

2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-indole (PubChem CID 58316064) has the molecular formula C27H35B2NO4 and a molecular weight of 459.20 g/mol. Its IUPAC name is 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-indole.

Molecular Properties

Compound Name2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-indole
PubChem CID58316064
Molecular FormulaC27H35B2NO4
Molecular Weight459.20 g/mol
Exact Mass459.28
IUPAC Name2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-indole
SMILESCc1cc2c(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)ccc(B3OC(C)(C)C(C)(C)O3)c2[nH]1
InChIInChI=1S/C27H35B2NO4/c1-17-16-21-20(14-15-22(23(21)30-17)29-33-26(6,7)27(8,9)34-29)18-10-12-19(13-11-18)28-31-24(2,3)25(4,5)32-28/h10-16,30H,1-9H3
InChIKeySAZSQGWVZMLWOQ-UHFFFAOYSA-N
XLogP4.74
TPSA52.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.20
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-indole?
The IUPAC name of 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-indole (CID 58316064) is 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-indole.
What is the SMILES notation for 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-indole?
The canonical SMILES for 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-indole is Cc1cc2c(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)ccc(B3OC(C)(C)C(C)(C)O3)c2[nH]1.
What is the InChIKey of 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-indole?
The InChIKey is SAZSQGWVZMLWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35B2NO4/c1-17-16-21-20(14-15-22(23(21)30-17)29-33-26(6,7)27(8,9)34-29)18-10-12-19(13-11-18)28-31-24(2,3)25(4,5)32-28/h10-16,30H,1-9H3.
What are the key properties of 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-indole?
2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-indole has a molecular weight of 459.20 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-indole is sourced from PubChem (CID 58316064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).