2-(10-bromoanthracen-9-yl)triphenylene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(10-triphenylen-2-ylanthracen-9-yl)-1,3,2-dioxaborolane

C82H74B3BrO6 — CID 157297554

IUPAC2-(10-bromoanthracen-9-yl)triphenylene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(10-triphenylen-2-ylanthracen-9-yl)-1,3,2-dioxaborolane
SMILESBrc1c2ccccc2c(-c2ccc3c4ccccc4c4ccccc4c3c2)c2ccccc12.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2c3ccccc3c(-c3ccc4c5ccccc5c5ccccc5c4c3)c3ccccc23)OC1(C)C
InChIInChI=1S/C38H31BO2.C32H19Br.C12H24B2O4/c1-37(2)38(3,4)41-39(40-37)36-32-19-11-9-17-30(32)35(31-18-10-12-20-33(31)36)24-21-22-29-27-15-6-5-13-25(27)26-14-7-8-16-28(26)34(29)23-24;33-32-28-15-7-5-13-26(28)31(27-14-6-8-16-29(27)32)20-17-18-25-23-11-2-1-9-21(23)22-10-3-4-12-24(22)30(25)19-20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-23H,1-4H3;1-19H;1-8H3
InChIKeyBBNBGFIIUSWCNQ-UHFFFAOYSA-N
MW1267.83 g/mol
LogP21.55
Rot. Bonds4

About 2-(10-bromoanthracen-9-yl)triphenylene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(10-triphenylen-2-ylanthracen-9-yl)-1,3,2-dioxaborolane

2-(10-bromoanthracen-9-yl)triphenylene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(10-triphenylen-2-ylanthracen-9-yl)-1,3,2-dioxaborolane (PubChem CID 157297554) has the molecular formula C82H74B3BrO6 and a molecular weight of 1267.83 g/mol. Its IUPAC name is 2-(10-bromoanthracen-9-yl)triphenylene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(10-triphenylen-2-ylanthracen-9-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(10-bromoanthracen-9-yl)triphenylene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(10-triphenylen-2-ylanthracen-9-yl)-1,3,2-dioxaborolane
PubChem CID157297554
Molecular FormulaC82H74B3BrO6
Molecular Weight1267.83 g/mol
Exact Mass1266.49
IUPAC Name2-(10-bromoanthracen-9-yl)triphenylene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(10-triphenylen-2-ylanthracen-9-yl)-1,3,2-dioxaborolane
SMILESBrc1c2ccccc2c(-c2ccc3c4ccccc4c4ccccc4c3c2)c2ccccc12.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2c3ccccc3c(-c3ccc4c5ccccc5c5ccccc5c4c3)c3ccccc23)OC1(C)C
InChIInChI=1S/C38H31BO2.C32H19Br.C12H24B2O4/c1-37(2)38(3,4)41-39(40-37)36-32-19-11-9-17-30(32)35(31-18-10-12-20-33(31)36)24-21-22-29-27-15-6-5-13-25(27)26-14-7-8-16-28(26)34(29)23-24;33-32-28-15-7-5-13-26(28)31(27-14-6-8-16-29(27)32)20-17-18-25-23-11-2-1-9-21(23)22-10-3-4-12-24(22)30(25)19-20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-23H,1-4H3;1-19H;1-8H3
InChIKeyBBNBGFIIUSWCNQ-UHFFFAOYSA-N
XLogP21.55
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001267.83
LogP ≤ 521.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(10-bromoanthracen-9-yl)triphenylene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(10-triphenylen-2-ylanthracen-9-yl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(10-bromoanthracen-9-yl)triphenylene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(10-triphenylen-2-ylanthracen-9-yl)-1,3,2-dioxaborolane?
The IUPAC name of 2-(10-bromoanthracen-9-yl)triphenylene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(10-triphenylen-2-ylanthracen-9-yl)-1,3,2-dioxaborolane (CID 157297554) is 2-(10-bromoanthracen-9-yl)triphenylene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(10-triphenylen-2-ylanthracen-9-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(10-bromoanthracen-9-yl)triphenylene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(10-triphenylen-2-ylanthracen-9-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 2-(10-bromoanthracen-9-yl)triphenylene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(10-triphenylen-2-ylanthracen-9-yl)-1,3,2-dioxaborolane is Brc1c2ccccc2c(-c2ccc3c4ccccc4c4ccccc4c3c2)c2ccccc12.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2c3ccccc3c(-c3ccc4c5ccccc5c5ccccc5c4c3)c3ccccc23)OC1(C)C.
What is the InChIKey of 2-(10-bromoanthracen-9-yl)triphenylene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(10-triphenylen-2-ylanthracen-9-yl)-1,3,2-dioxaborolane?
The InChIKey is BBNBGFIIUSWCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31BO2.C32H19Br.C12H24B2O4/c1-37(2)38(3,4)41-39(40-37)36-32-19-11-9-17-30(32)35(31-18-10-12-20-33(31)36)24-21-22-29-27-15-6-5-13-25(27)26-14-7-8-16-28(26)34(29)23-24;33-32-28-15-7-5-13-26(28)31(27-14-6-8-16-29(27)32)20-17-18-25-23-11-2-1-9-21(23)22-10-3-4-12-24(22)30(25)19-20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-23H,1-4H3;1-19H;1-8H3.
What are the key properties of 2-(10-bromoanthracen-9-yl)triphenylene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(10-triphenylen-2-ylanthracen-9-yl)-1,3,2-dioxaborolane?
2-(10-bromoanthracen-9-yl)triphenylene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(10-triphenylen-2-ylanthracen-9-yl)-1,3,2-dioxaborolane has a molecular weight of 1267.83 g/mol, XLogP of 21.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-bromoanthracen-9-yl)triphenylene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(10-triphenylen-2-ylanthracen-9-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157297554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).