9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]carbazole

C36H33BN2O2 — CID 90845040

IUPAC9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]carbazole
SMILESCC1(C)OB(C2=CC(n3c4ccccc4c4ccccc43)=CC(n3c4ccccc4c4ccccc43)C2)OC1(C)C
InChIInChI=1S/C36H33BN2O2/c1-35(2)36(3,4)41-37(40-35)24-21-25(38-31-17-9-5-13-27(31)28-14-6-10-18-32(28)38)23-26(22-24)39-33-19-11-7-15-29(33)30-16-8-12-20-34(30)39/h5-21,23,26H,22H2,1-4H3
InChIKeyGRGHVDLWJXJMFW-UHFFFAOYSA-N
MW536.48 g/mol
LogP8.95
Rot. Bonds3

About 9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]carbazole

9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]carbazole (PubChem CID 90845040) has the molecular formula C36H33BN2O2 and a molecular weight of 536.48 g/mol. Its IUPAC name is 9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]carbazole.

Molecular Properties

Compound Name9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]carbazole
PubChem CID90845040
Molecular FormulaC36H33BN2O2
Molecular Weight536.48 g/mol
Exact Mass536.26
IUPAC Name9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]carbazole
SMILESCC1(C)OB(C2=CC(n3c4ccccc4c4ccccc43)=CC(n3c4ccccc4c4ccccc43)C2)OC1(C)C
InChIInChI=1S/C36H33BN2O2/c1-35(2)36(3,4)41-37(40-35)24-21-25(38-31-17-9-5-13-27(31)28-14-6-10-18-32(28)38)23-26(22-24)39-33-19-11-7-15-29(33)30-16-8-12-20-34(30)39/h5-21,23,26H,22H2,1-4H3
InChIKeyGRGHVDLWJXJMFW-UHFFFAOYSA-N
XLogP8.95
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.48
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[3,5-di(carbazol-9-yl)-6-methylcyclohexa-1,3-dien-1-yl]carbazole
CID 163450266
11-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole
CID 90014465
1-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 163953280
5,12-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-c]carbazole
CID 145320440
5,10-di(carbazol-9-yl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 140865964
N,N-diphenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydrocarbazol-9-yl]pyrimidin-5-amine
CID 144830896
1-(piperidin-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 159493424
9-[2-[2-(1-adamantyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole
CID 171574347
9-(4,6-diphenyl-2-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 139270302
9-(3-cyclohepta-1,3,6-trien-1-ylcyclohepta-1,4,6-trien-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;ethane
CID 145073128
5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;ethane
CID 176917203
9-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]carbazole
CID 156903324

Frequently Asked Questions

What is the IUPAC name of 9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]carbazole?
The IUPAC name of 9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]carbazole (CID 90845040) is 9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]carbazole.
What is the SMILES notation for 9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]carbazole?
The canonical SMILES for 9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]carbazole is CC1(C)OB(C2=CC(n3c4ccccc4c4ccccc43)=CC(n3c4ccccc4c4ccccc43)C2)OC1(C)C.
What is the InChIKey of 9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]carbazole?
The InChIKey is GRGHVDLWJXJMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33BN2O2/c1-35(2)36(3,4)41-37(40-35)24-21-25(38-31-17-9-5-13-27(31)28-14-6-10-18-32(28)38)23-26(22-24)39-33-19-11-7-15-29(33)30-16-8-12-20-34(30)39/h5-21,23,26H,22H2,1-4H3.
What are the key properties of 9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]carbazole?
9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]carbazole has a molecular weight of 536.48 g/mol, XLogP of 8.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-carbazol-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]carbazole is sourced from PubChem (CID 90845040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).