tert-butyl N-[3-phenanthren-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C28H34BNO4 — CID 170810457

IUPACtert-butyl N-[3-phenanthren-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=Cc1cc2ccccc2c2ccccc12)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C28H34BNO4/c1-26(2,3)32-25(31)30-18-21(29-33-27(4,5)28(6,7)34-29)17-20-16-19-12-8-9-13-22(19)24-15-11-10-14-23(20)24/h8-17H,18H2,1-7H3,(H,30,31)
InChIKeyRVMIVBZNEQVWLK-UHFFFAOYSA-N
MW459.40 g/mol
LogP6.53
Rot. Bonds4

About tert-butyl N-[3-phenanthren-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

tert-butyl N-[3-phenanthren-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170810457) has the molecular formula C28H34BNO4 and a molecular weight of 459.40 g/mol. Its IUPAC name is tert-butyl N-[3-phenanthren-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-phenanthren-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170810457
Molecular FormulaC28H34BNO4
Molecular Weight459.40 g/mol
Exact Mass459.26
IUPAC Nametert-butyl N-[3-phenanthren-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=Cc1cc2ccccc2c2ccccc12)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C28H34BNO4/c1-26(2,3)32-25(31)30-18-21(29-33-27(4,5)28(6,7)34-29)17-20-16-19-12-8-9-13-22(19)24-15-11-10-14-23(20)24/h8-17H,18H2,1-7H3,(H,30,31)
InChIKeyRVMIVBZNEQVWLK-UHFFFAOYSA-N
XLogP6.53
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.40
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810198
tert-butyl N-[3-(2-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810481
tert-butyl N-[3-(2,6-dimethyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809321
tert-butyl N-[3-(2,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809143
tert-butyl N-[3-[2-(methylaminomethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809623
tert-butyl N-[3-(1H-indol-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809745
tert-butyl N-[3-(2-amino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809290
tert-butyl N-[3-(3-amino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809329
tert-butyl N-[3-(4-fluoro-2-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809471
tert-butyl N-[3-(3-chloro-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809134
tert-butyl N-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810107
tert-butyl N-[3-(3-amino-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809380

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-phenanthren-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-phenanthren-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170810457) is tert-butyl N-[3-phenanthren-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-phenanthren-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-phenanthren-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(=Cc1cc2ccccc2c2ccccc12)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[3-phenanthren-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is RVMIVBZNEQVWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BNO4/c1-26(2,3)32-25(31)30-18-21(29-33-27(4,5)28(6,7)34-29)17-20-16-19-12-8-9-13-22(19)24-15-11-10-14-23(20)24/h8-17H,18H2,1-7H3,(H,30,31).
What are the key properties of tert-butyl N-[3-phenanthren-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
tert-butyl N-[3-phenanthren-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 459.40 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-phenanthren-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170810457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).