2-tert-butyl-5-(4-tert-butylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]carbazole

C38H42BNO3 — CID 174133174

IUPAC2-tert-butyl-5-(4-tert-butylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]carbazole
SMILESCC(C)(C)c1ccc(-n2c3ccc(C(C)(C)C)cc3c3c4oc5ccccc5c4c(B4OC(C)(C)C(C)(C)O4)cc32)cc1
InChIInChI=1S/C38H42BNO3/c1-35(2,3)23-15-18-25(19-16-23)40-29-20-17-24(36(4,5)6)21-27(29)33-30(40)22-28(39-42-37(7,8)38(9,10)43-39)32-26-13-11-12-14-31(26)41-34(32)33/h11-22H,1-10H3
InChIKeyQYQPMDWDNRBSEG-UHFFFAOYSA-N
MW571.57 g/mol
LogP9.58
Rot. Bonds2

About 2-tert-butyl-5-(4-tert-butylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]carbazole

2-tert-butyl-5-(4-tert-butylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]carbazole (PubChem CID 174133174) has the molecular formula C38H42BNO3 and a molecular weight of 571.57 g/mol. Its IUPAC name is 2-tert-butyl-5-(4-tert-butylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name2-tert-butyl-5-(4-tert-butylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]carbazole
PubChem CID174133174
Molecular FormulaC38H42BNO3
Molecular Weight571.57 g/mol
Exact Mass571.33
IUPAC Name2-tert-butyl-5-(4-tert-butylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]carbazole
SMILESCC(C)(C)c1ccc(-n2c3ccc(C(C)(C)C)cc3c3c4oc5ccccc5c4c(B4OC(C)(C)C(C)(C)O4)cc32)cc1
InChIInChI=1S/C38H42BNO3/c1-35(2,3)23-15-18-25(19-16-23)40-29-20-17-24(36(4,5)6)21-27(29)33-30(40)22-28(39-42-37(7,8)38(9,10)43-39)32-26-13-11-12-14-31(26)41-34(32)33/h11-22H,1-10H3
InChIKeyQYQPMDWDNRBSEG-UHFFFAOYSA-N
XLogP9.58
TPSA36.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.57
LogP ≤ 59.58
H-Bond Donors ≤ 50
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-tert-butyl-5-(4-tert-butylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 2-tert-butyl-5-(4-tert-butylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]carbazole (CID 174133174) is 2-tert-butyl-5-(4-tert-butylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 2-tert-butyl-5-(4-tert-butylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 2-tert-butyl-5-(4-tert-butylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]carbazole is CC(C)(C)c1ccc(-n2c3ccc(C(C)(C)C)cc3c3c4oc5ccccc5c4c(B4OC(C)(C)C(C)(C)O4)cc32)cc1.
What is the InChIKey of 2-tert-butyl-5-(4-tert-butylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]carbazole?
The InChIKey is QYQPMDWDNRBSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42BNO3/c1-35(2,3)23-15-18-25(19-16-23)40-29-20-17-24(36(4,5)6)21-27(29)33-30(40)22-28(39-42-37(7,8)38(9,10)43-39)32-26-13-11-12-14-31(26)41-34(32)33/h11-22H,1-10H3.
What are the key properties of 2-tert-butyl-5-(4-tert-butylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]carbazole?
2-tert-butyl-5-(4-tert-butylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]carbazole has a molecular weight of 571.57 g/mol, XLogP of 9.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(4-tert-butylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 174133174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).