2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C33H37BO2 — CID 162519746

IUPAC2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2cc3c(cc21)-c1ccccc1C31CCCCC1
InChIInChI=1S/C33H37BO2/c1-30(2)27-18-21(34-35-31(3,4)32(5,6)36-34)14-15-23(27)24-20-29-25(19-28(24)30)22-12-8-9-13-26(22)33(29)16-10-7-11-17-33/h8-9,12-15,18-20H,7,10-11,16-17H2,1-6H3
InChIKeyAYQQJJZGPKNHIK-UHFFFAOYSA-N
MW476.47 g/mol
LogP7.52
Rot. Bonds1

About 2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 162519746) has the molecular formula C33H37BO2 and a molecular weight of 476.47 g/mol. Its IUPAC name is 2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID162519746
Molecular FormulaC33H37BO2
Molecular Weight476.47 g/mol
Exact Mass476.29
IUPAC Name2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2cc3c(cc21)-c1ccccc1C31CCCCC1
InChIInChI=1S/C33H37BO2/c1-30(2)27-18-21(34-35-31(3,4)32(5,6)36-34)14-15-23(27)24-20-29-25(19-28(24)30)22-12-8-9-13-26(22)33(29)16-10-7-11-17-33/h8-9,12-15,18-20H,7,10-11,16-17H2,1-6H3
InChIKeyAYQQJJZGPKNHIK-UHFFFAOYSA-N
XLogP7.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.47
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(9',9'-dimethylspiro[cyclohexane-1,14'-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene]-6'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162519765
4,4,5,5-tetramethyl-2-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane
CID 58793126
4,4,5,5-tetramethyl-2-(4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8,10,12-hexaenyl)-1,3,2-dioxaborolane
CID 140808883
4,4,5,5-tetramethyl-2-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylnaphthalen-2-yl)-1,3,2-dioxaborolane
CID 171832563
2-[4-(3-chlorophenyl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine;4-phenyl-6-(4-phenylphenyl)-2-[4-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]pyrimidine;4,4,5,5-tetramethyl-2-spiro[cyclohexane-1,9'-fluorene]-2'-yl-1,3,2-dioxaborolane
CID 158375785
2-(12,12-dimethylspiro[indeno[1,2-b]fluorene-6,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140843680
4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-3-yl]-1,3,2-dioxaborolane
CID 153294242
4,4,5,5-tetramethyl-2-[7'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane
CID 58174900
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
4,4,5,5-tetramethyl-2-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-yl-1,3,2-dioxaborolane
CID 140873240
12',12'-dimethylspiro[cyclohexane-1,22'-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene]
CID 164817979

Frequently Asked Questions

What is the IUPAC name of 2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 162519746) is 2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2cc3c(cc21)-c1ccccc1C31CCCCC1.
What is the InChIKey of 2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is AYQQJJZGPKNHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37BO2/c1-30(2)27-18-21(34-35-31(3,4)32(5,6)36-34)14-15-23(27)24-20-29-25(19-28(24)30)22-12-8-9-13-26(22)33(29)16-10-7-11-17-33/h8-9,12-15,18-20H,7,10-11,16-17H2,1-6H3.
What are the key properties of 2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 476.47 g/mol, XLogP of 7.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 162519746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).