2-[3-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole

C66H55BN2O2 — CID 123756730

IUPAC2-[3-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4cc(-c5cc(B6OC(C)(C)C(C)(C)O6)cc(-c6ccc7c(c6)c6cc8c(cc6n7-c6ccccc6)C(C)(C)c6ccccc6-8)c5)ccc4n(-c4ccccc4)c3cc21
InChIInChI=1S/C66H55BN2O2/c1-63(2)55-25-17-15-23-47(55)49-36-53-51-34-40(27-29-59(51)68(61(53)38-57(49)63)45-19-11-9-12-20-45)42-31-43(33-44(32-42)67-70-65(5,6)66(7,8)71-67)41-28-30-60-52(35-41)54-37-50-48-24-16-18-26-56(48)64(3,4)58(50)39-62(54)69(60)46-21-13-10-14-22-46/h9-39H,1-8H3
InChIKeyXRBVLVAIKKADQO-UHFFFAOYSA-N
MW918.99 g/mol
LogP16.13
Rot. Bonds5

About 2-[3-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole

2-[3-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole (PubChem CID 123756730) has the molecular formula C66H55BN2O2 and a molecular weight of 918.99 g/mol. Its IUPAC name is 2-[3-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole.

Molecular Properties

Compound Name2-[3-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
PubChem CID123756730
Molecular FormulaC66H55BN2O2
Molecular Weight918.99 g/mol
Exact Mass918.44
IUPAC Name2-[3-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4cc(-c5cc(B6OC(C)(C)C(C)(C)O6)cc(-c6ccc7c(c6)c6cc8c(cc6n7-c6ccccc6)C(C)(C)c6ccccc6-8)c5)ccc4n(-c4ccccc4)c3cc21
InChIInChI=1S/C66H55BN2O2/c1-63(2)55-25-17-15-23-47(55)49-36-53-51-34-40(27-29-59(51)68(61(53)38-57(49)63)45-19-11-9-12-20-45)42-31-43(33-44(32-42)67-70-65(5,6)66(7,8)71-67)41-28-30-60-52(35-41)54-37-50-48-24-16-18-26-56(48)64(3,4)58(50)39-62(54)69(60)46-21-13-10-14-22-46/h9-39H,1-8H3
InChIKeyXRBVLVAIKKADQO-UHFFFAOYSA-N
XLogP16.13
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.99
LogP ≤ 516.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole?
The IUPAC name of 2-[3-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole (CID 123756730) is 2-[3-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole.
What is the SMILES notation for 2-[3-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole?
The canonical SMILES for 2-[3-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4cc(-c5cc(B6OC(C)(C)C(C)(C)O6)cc(-c6ccc7c(c6)c6cc8c(cc6n7-c6ccccc6)C(C)(C)c6ccccc6-8)c5)ccc4n(-c4ccccc4)c3cc21.
What is the InChIKey of 2-[3-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole?
The InChIKey is XRBVLVAIKKADQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H55BN2O2/c1-63(2)55-25-17-15-23-47(55)49-36-53-51-34-40(27-29-59(51)68(61(53)38-57(49)63)45-19-11-9-12-20-45)42-31-43(33-44(32-42)67-70-65(5,6)66(7,8)71-67)41-28-30-60-52(35-41)54-37-50-48-24-16-18-26-56(48)64(3,4)58(50)39-62(54)69(60)46-21-13-10-14-22-46/h9-39H,1-8H3.
What are the key properties of 2-[3-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole?
2-[3-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole has a molecular weight of 918.99 g/mol, XLogP of 16.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole is sourced from PubChem (CID 123756730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).