1-bromo-4-chlorobenzene;2',7'-ditert-butyl-1-(4-chlorophenyl)-9,9'-spirobi[fluorene];2-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C84H82BBrCl2O2 — CID 158908239

IUPAC1-bromo-4-chlorobenzene;2',7'-ditert-butyl-1-(4-chlorophenyl)-9,9'-spirobi[fluorene];2-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2cccc(-c3ccc(Cl)cc3)c21.CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2cccc(B3OC(C)(C)C(C)(C)O3)c21.Clc1ccc(Br)cc1
InChIInChI=1S/C39H43BO2.C39H35Cl.C6H4BrCl/c1-35(2,3)24-18-20-27-28-21-19-25(36(4,5)6)23-32(28)39(31(27)22-24)30-16-12-11-14-26(30)29-15-13-17-33(34(29)39)40-41-37(7,8)38(9,10)42-40;1-37(2,3)25-16-20-30-31-21-17-26(38(4,5)6)23-35(31)39(34(30)22-25)33-13-8-7-10-29(33)32-12-9-11-28(36(32)39)24-14-18-27(40)19-15-24;7-5-1-3-6(8)4-2-5/h11-23H,1-10H3;7-23H,1-6H3;1-4H
InChIKeyJGHWXYMQEDRWDC-UHFFFAOYSA-N
MW1285.20 g/mol
LogP22.97
Rot. Bonds2

About 1-bromo-4-chlorobenzene;2',7'-ditert-butyl-1-(4-chlorophenyl)-9,9'-spirobi[fluorene];2-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

1-bromo-4-chlorobenzene;2',7'-ditert-butyl-1-(4-chlorophenyl)-9,9'-spirobi[fluorene];2-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158908239) has the molecular formula C84H82BBrCl2O2 and a molecular weight of 1285.20 g/mol. Its IUPAC name is 1-bromo-4-chlorobenzene;2',7'-ditert-butyl-1-(4-chlorophenyl)-9,9'-spirobi[fluorene];2-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-bromo-4-chlorobenzene;2',7'-ditert-butyl-1-(4-chlorophenyl)-9,9'-spirobi[fluorene];2-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID158908239
Molecular FormulaC84H82BBrCl2O2
Molecular Weight1285.20 g/mol
Exact Mass1282.50
IUPAC Name1-bromo-4-chlorobenzene;2',7'-ditert-butyl-1-(4-chlorophenyl)-9,9'-spirobi[fluorene];2-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2cccc(-c3ccc(Cl)cc3)c21.CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2cccc(B3OC(C)(C)C(C)(C)O3)c21.Clc1ccc(Br)cc1
InChIInChI=1S/C39H43BO2.C39H35Cl.C6H4BrCl/c1-35(2,3)24-18-20-27-28-21-19-25(36(4,5)6)23-32(28)39(31(27)22-24)30-16-12-11-14-26(30)29-15-13-17-33(34(29)39)40-41-37(7,8)38(9,10)42-40;1-37(2,3)25-16-20-30-31-21-17-26(38(4,5)6)23-35(31)39(34(30)22-25)33-13-8-7-10-29(33)32-12-9-11-28(36(32)39)24-14-18-27(40)19-15-24;7-5-1-3-6(8)4-2-5/h11-23H,1-10H3;7-23H,1-6H3;1-4H
InChIKeyJGHWXYMQEDRWDC-UHFFFAOYSA-N
XLogP22.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001285.20
LogP ≤ 522.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-4-chlorobenzene;2',7'-ditert-butyl-1-(4-chlorophenyl)-9,9'-spirobi[fluorene];2-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-1-yl)-4,4,5,5-tetramethyl-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

Related Compounds

N-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-1-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 142508836
9'-bromo-2-tert-butylspiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]
CID 153288141
2-[2-(9,9-diphenylfluoren-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140769877
1'-[3-(4-chlorophenyl)phenyl]-9,9'-spirobi[fluorene]
CID 156896822
2',7'-ditert-butyl-1-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-9,9'-spirobi[fluorene]
CID 137388241
2-tert-butyl-9,9'-spirobi[fluorene];2,2-dimethylpropane;ethane
CID 167665331
1'-(4-tert-butylphenyl)-N,N-bis(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-4-amine
CID 168750159
1-(3,5-dichlorophenyl)-9,9'-spirobi[fluorene]
CID 156896575
1-(4-bromophenyl)-9,9-diphenylfluorene
CID 172845574
N-(4-dibenzofuran-4-ylphenyl)-4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 170421354
CID 158854993
CID 158854993
1-(4-chlorophenyl)-9,9-dimethylfluorene
CID 118193752

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chlorobenzene;2',7'-ditert-butyl-1-(4-chlorophenyl)-9,9'-spirobi[fluorene];2-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 1-bromo-4-chlorobenzene;2',7'-ditert-butyl-1-(4-chlorophenyl)-9,9'-spirobi[fluorene];2-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158908239) is 1-bromo-4-chlorobenzene;2',7'-ditert-butyl-1-(4-chlorophenyl)-9,9'-spirobi[fluorene];2-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 1-bromo-4-chlorobenzene;2',7'-ditert-butyl-1-(4-chlorophenyl)-9,9'-spirobi[fluorene];2-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 1-bromo-4-chlorobenzene;2',7'-ditert-butyl-1-(4-chlorophenyl)-9,9'-spirobi[fluorene];2-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2cccc(-c3ccc(Cl)cc3)c21.CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2cccc(B3OC(C)(C)C(C)(C)O3)c21.Clc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-chlorobenzene;2',7'-ditert-butyl-1-(4-chlorophenyl)-9,9'-spirobi[fluorene];2-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is JGHWXYMQEDRWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43BO2.C39H35Cl.C6H4BrCl/c1-35(2,3)24-18-20-27-28-21-19-25(36(4,5)6)23-32(28)39(31(27)22-24)30-16-12-11-14-26(30)29-15-13-17-33(34(29)39)40-41-37(7,8)38(9,10)42-40;1-37(2,3)25-16-20-30-31-21-17-26(38(4,5)6)23-35(31)39(34(30)22-25)33-13-8-7-10-29(33)32-12-9-11-28(36(32)39)24-14-18-27(40)19-15-24;7-5-1-3-6(8)4-2-5/h11-23H,1-10H3;7-23H,1-6H3;1-4H.
What are the key properties of 1-bromo-4-chlorobenzene;2',7'-ditert-butyl-1-(4-chlorophenyl)-9,9'-spirobi[fluorene];2-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
1-bromo-4-chlorobenzene;2',7'-ditert-butyl-1-(4-chlorophenyl)-9,9'-spirobi[fluorene];2-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1285.20 g/mol, XLogP of 22.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chlorobenzene;2',7'-ditert-butyl-1-(4-chlorophenyl)-9,9'-spirobi[fluorene];2-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158908239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).