2,7-dibromo-9,10-dihydrophenanthrene;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1,3,2-dioxaborolane

C40H44B2Br2O4 — CID 157140352

IUPAC2,7-dibromo-9,10-dihydrophenanthrene;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1,3,2-dioxaborolane
SMILESBrc1ccc2c(c1)CCc1cc(Br)ccc1-2.CC1(C)OB(c2ccc3c(c2)CCc2cc(B4OC(C)(C)C(C)(C)O4)ccc2-3)OC1(C)C
InChIInChI=1S/C26H34B2O4.C14H10Br2/c1-23(2)24(3,4)30-27(29-23)19-11-13-21-17(15-19)9-10-18-16-20(12-14-22(18)21)28-31-25(5,6)26(7,8)32-28;15-11-3-5-13-9(7-11)1-2-10-8-12(16)4-6-14(10)13/h11-16H,9-10H2,1-8H3;3-8H,1-2H2
InChIKeyAKCSXGRUJFTCQL-UHFFFAOYSA-N
MW770.22 g/mol
LogP9.03
Rot. Bonds2

About 2,7-dibromo-9,10-dihydrophenanthrene;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1,3,2-dioxaborolane

2,7-dibromo-9,10-dihydrophenanthrene;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1,3,2-dioxaborolane (PubChem CID 157140352) has the molecular formula C40H44B2Br2O4 and a molecular weight of 770.22 g/mol. Its IUPAC name is 2,7-dibromo-9,10-dihydrophenanthrene;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2,7-dibromo-9,10-dihydrophenanthrene;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1,3,2-dioxaborolane
PubChem CID157140352
Molecular FormulaC40H44B2Br2O4
Molecular Weight770.22 g/mol
Exact Mass768.18
IUPAC Name2,7-dibromo-9,10-dihydrophenanthrene;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1,3,2-dioxaborolane
SMILESBrc1ccc2c(c1)CCc1cc(Br)ccc1-2.CC1(C)OB(c2ccc3c(c2)CCc2cc(B4OC(C)(C)C(C)(C)O4)ccc2-3)OC1(C)C
InChIInChI=1S/C26H34B2O4.C14H10Br2/c1-23(2)24(3,4)30-27(29-23)19-11-13-21-17(15-19)9-10-18-16-20(12-14-22(18)21)28-31-25(5,6)26(7,8)32-28;15-11-3-5-13-9(7-11)1-2-10-8-12(16)4-6-14(10)13/h11-16H,9-10H2,1-8H3;3-8H,1-2H2
InChIKeyAKCSXGRUJFTCQL-UHFFFAOYSA-N
XLogP9.03
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.22
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,7-dibromo-9,10-dihydrophenanthrene;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9,10-dihydrophenanthrene;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 2,7-dibromo-9,10-dihydrophenanthrene;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1,3,2-dioxaborolane (CID 157140352) is 2,7-dibromo-9,10-dihydrophenanthrene;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 2,7-dibromo-9,10-dihydrophenanthrene;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 2,7-dibromo-9,10-dihydrophenanthrene;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1,3,2-dioxaborolane is Brc1ccc2c(c1)CCc1cc(Br)ccc1-2.CC1(C)OB(c2ccc3c(c2)CCc2cc(B4OC(C)(C)C(C)(C)O4)ccc2-3)OC1(C)C.
What is the InChIKey of 2,7-dibromo-9,10-dihydrophenanthrene;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1,3,2-dioxaborolane?
The InChIKey is AKCSXGRUJFTCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34B2O4.C14H10Br2/c1-23(2)24(3,4)30-27(29-23)19-11-13-21-17(15-19)9-10-18-16-20(12-14-22(18)21)28-31-25(5,6)26(7,8)32-28;15-11-3-5-13-9(7-11)1-2-10-8-12(16)4-6-14(10)13/h11-16H,9-10H2,1-8H3;3-8H,1-2H2.
What are the key properties of 2,7-dibromo-9,10-dihydrophenanthrene;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1,3,2-dioxaborolane?
2,7-dibromo-9,10-dihydrophenanthrene;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1,3,2-dioxaborolane has a molecular weight of 770.22 g/mol, XLogP of 9.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-9,10-dihydrophenanthrene;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 157140352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).