2-bromo-7-chloro-9,9-dimethylfluorene;3'-(7-chloro-9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene];4,4,5,5-tetramethyl-2-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,2-dioxaborolane

C80H78BBrCl2O2 — CID 159480942

IUPAC2-bromo-7-chloro-9,9-dimethylfluorene;3'-(7-chloro-9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene];4,4,5,5-tetramethyl-2-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c(c2)-c2ccccc2C32C3CC4CC(C3)CC2C4)OC1(C)C.CC1(C)c2cc(Cl)ccc2-c2ccc(-c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)cc21.CC1(C)c2cc(Cl)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C37H33Cl.C28H33BO2.C15H12BrCl/c1-36(2)34-19-24(7-10-29(34)30-11-9-27(38)20-35(30)36)23-8-12-33-31(18-23)28-5-3-4-6-32(28)37(33)25-14-21-13-22(16-25)17-26(37)15-21;1-26(2)27(3,4)31-29(30-26)21-9-10-25-23(16-21)22-7-5-6-8-24(22)28(25)19-12-17-11-18(14-19)15-20(28)13-17;1-15(2)13-7-9(16)3-5-11(13)12-6-4-10(17)8-14(12)15/h3-12,18-22,25-26H,13-17H2,1-2H3;5-10,16-20H,11-15H2,1-4H3;3-8H,1-2H3
InChIKeyLWZMLIJFERLDFB-UHFFFAOYSA-N
MW1233.12 g/mol
LogP21.15
Rot. Bonds2

About 2-bromo-7-chloro-9,9-dimethylfluorene;3'-(7-chloro-9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene];4,4,5,5-tetramethyl-2-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,2-dioxaborolane

2-bromo-7-chloro-9,9-dimethylfluorene;3'-(7-chloro-9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene];4,4,5,5-tetramethyl-2-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,2-dioxaborolane (PubChem CID 159480942) has the molecular formula C80H78BBrCl2O2 and a molecular weight of 1233.12 g/mol. Its IUPAC name is 2-bromo-7-chloro-9,9-dimethylfluorene;3'-(7-chloro-9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene];4,4,5,5-tetramethyl-2-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-bromo-7-chloro-9,9-dimethylfluorene;3'-(7-chloro-9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene];4,4,5,5-tetramethyl-2-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,2-dioxaborolane
PubChem CID159480942
Molecular FormulaC80H78BBrCl2O2
Molecular Weight1233.12 g/mol
Exact Mass1230.47
IUPAC Name2-bromo-7-chloro-9,9-dimethylfluorene;3'-(7-chloro-9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene];4,4,5,5-tetramethyl-2-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c(c2)-c2ccccc2C32C3CC4CC(C3)CC2C4)OC1(C)C.CC1(C)c2cc(Cl)ccc2-c2ccc(-c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)cc21.CC1(C)c2cc(Cl)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C37H33Cl.C28H33BO2.C15H12BrCl/c1-36(2)34-19-24(7-10-29(34)30-11-9-27(38)20-35(30)36)23-8-12-33-31(18-23)28-5-3-4-6-32(28)37(33)25-14-21-13-22(16-25)17-26(37)15-21;1-26(2)27(3,4)31-29(30-26)21-9-10-25-23(16-21)22-7-5-6-8-24(22)28(25)19-12-17-11-18(14-19)15-20(28)13-17;1-15(2)13-7-9(16)3-5-11(13)12-6-4-10(17)8-14(12)15/h3-12,18-22,25-26H,13-17H2,1-2H3;5-10,16-20H,11-15H2,1-4H3;3-8H,1-2H3
InChIKeyLWZMLIJFERLDFB-UHFFFAOYSA-N
XLogP21.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001233.12
LogP ≤ 521.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-7-chloro-9,9-dimethylfluorene;3'-(7-chloro-9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene];4,4,5,5-tetramethyl-2-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,2-dioxaborolane with MolForge

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Related Compounds

4,4,5,5-tetramethyl-2-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,2-dioxaborolane
CID 164819128
2'-chlorospiro[adamantane-2,9'-fluorene];4-[10-[3-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]anthracen-9-yl]pyridine;4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine
CID 165008122
2'-chlorospiro[adamantane-2,9'-fluorene];2,9-di(spiro[adamantane-2,9'-fluorene]-2'-yl)carbazole;methane;9-spiro[adamantane-2,9'-fluorene]-2'-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 165075254
3'-(7-chloro-9,9-dimethylfluoren-2-yl)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]
CID 156573187
4,4,5,5-tetramethyl-2-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,2-dioxaborolane
CID 167353796
2-(6-chloro-9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162044595
2-[3-[3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145436463
2'-chloro-7'-phenylspiro[adamantane-2,9'-fluorene]
CID 169099363
6'-chloro-2'-(9,9-dimethylfluoren-3-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]
CID 170046374
2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]triphenylene;2-bromotriphenylene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane
CID 161045920
3-chlorochrysene;3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]chrysene;2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161471658
4,4,5,5-tetramethyl-2-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,2-dioxaborolane
CID 167353581

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-chloro-9,9-dimethylfluorene;3'-(7-chloro-9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene];4,4,5,5-tetramethyl-2-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,2-dioxaborolane?
The IUPAC name of 2-bromo-7-chloro-9,9-dimethylfluorene;3'-(7-chloro-9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene];4,4,5,5-tetramethyl-2-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,2-dioxaborolane (CID 159480942) is 2-bromo-7-chloro-9,9-dimethylfluorene;3'-(7-chloro-9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene];4,4,5,5-tetramethyl-2-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-bromo-7-chloro-9,9-dimethylfluorene;3'-(7-chloro-9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene];4,4,5,5-tetramethyl-2-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,2-dioxaborolane?
The canonical SMILES for 2-bromo-7-chloro-9,9-dimethylfluorene;3'-(7-chloro-9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene];4,4,5,5-tetramethyl-2-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3c(c2)-c2ccccc2C32C3CC4CC(C3)CC2C4)OC1(C)C.CC1(C)c2cc(Cl)ccc2-c2ccc(-c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)cc21.CC1(C)c2cc(Cl)ccc2-c2ccc(Br)cc21.
What is the InChIKey of 2-bromo-7-chloro-9,9-dimethylfluorene;3'-(7-chloro-9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene];4,4,5,5-tetramethyl-2-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,2-dioxaborolane?
The InChIKey is LWZMLIJFERLDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33Cl.C28H33BO2.C15H12BrCl/c1-36(2)34-19-24(7-10-29(34)30-11-9-27(38)20-35(30)36)23-8-12-33-31(18-23)28-5-3-4-6-32(28)37(33)25-14-21-13-22(16-25)17-26(37)15-21;1-26(2)27(3,4)31-29(30-26)21-9-10-25-23(16-21)22-7-5-6-8-24(22)28(25)19-12-17-11-18(14-19)15-20(28)13-17;1-15(2)13-7-9(16)3-5-11(13)12-6-4-10(17)8-14(12)15/h3-12,18-22,25-26H,13-17H2,1-2H3;5-10,16-20H,11-15H2,1-4H3;3-8H,1-2H3.
What are the key properties of 2-bromo-7-chloro-9,9-dimethylfluorene;3'-(7-chloro-9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene];4,4,5,5-tetramethyl-2-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,2-dioxaborolane?
2-bromo-7-chloro-9,9-dimethylfluorene;3'-(7-chloro-9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene];4,4,5,5-tetramethyl-2-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,2-dioxaborolane has a molecular weight of 1233.12 g/mol, XLogP of 21.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-chloro-9,9-dimethylfluorene;3'-(7-chloro-9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene];4,4,5,5-tetramethyl-2-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 159480942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).