7,7-dimethyl-12-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-a]carbazole

C45H39BN2O2 — CID 145370319

IUPAC7,7-dimethyl-12-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-a]carbazole
SMILESCC1(C)c2ccccc2-c2c1cc(B1OC(C)(C)C(C)(C)O1)c1c3ccccc3n(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c21
InChIInChI=1S/C45H39BN2O2/c1-43(2)34-21-13-10-19-31(34)40-35(43)27-36(46-49-44(3,4)45(5,6)50-46)41-32-20-12-15-23-38(32)48(42(40)41)29-24-25-39-33(26-29)30-18-11-14-22-37(30)47(39)28-16-8-7-9-17-28/h7-27H,1-6H3
InChIKeyMZGINHVRQLJTFP-UHFFFAOYSA-N
MW650.63 g/mol
LogP10.49
Rot. Bonds3

About 7,7-dimethyl-12-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-a]carbazole

7,7-dimethyl-12-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-a]carbazole (PubChem CID 145370319) has the molecular formula C45H39BN2O2 and a molecular weight of 650.63 g/mol. Its IUPAC name is 7,7-dimethyl-12-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-a]carbazole.

Molecular Properties

Compound Name7,7-dimethyl-12-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-a]carbazole
PubChem CID145370319
Molecular FormulaC45H39BN2O2
Molecular Weight650.63 g/mol
Exact Mass650.31
IUPAC Name7,7-dimethyl-12-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-a]carbazole
SMILESCC1(C)c2ccccc2-c2c1cc(B1OC(C)(C)C(C)(C)O1)c1c3ccccc3n(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c21
InChIInChI=1S/C45H39BN2O2/c1-43(2)34-21-13-10-19-31(34)40-35(43)27-36(46-49-44(3,4)45(5,6)50-46)41-32-20-12-15-23-38(32)48(42(40)41)29-24-25-39-33(26-29)30-18-11-14-22-37(30)47(39)28-16-8-7-9-17-28/h7-27H,1-6H3
InChIKeyMZGINHVRQLJTFP-UHFFFAOYSA-N
XLogP10.49
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.63
LogP ≤ 510.49
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

2,7-di(9H-carbazol-9-yl)-9,9'-spirobi[fluorene]
CID 21032473
N-((1,1'-biphenyl)-4-yl)-9,9-dimethyl-N-(4-(9-phenyl-9H-carbazol-3-yl)phenyl)-9H-fluoren-2-amine
CID 57746495
9,9'-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-phenylene)bis(9H-carbazole)
CID 59372091
9-((1,1'-Biphenyl)-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
CID 90336757
9,9'-((9H-Fluorene-9,9-diyl)bis(4,1-phenylene))bis(9H-carbazole)
CID 20781599
9-[2',7,7'-Tri(carbazol-9-yl)-9,9'-spirobi[fluorene]-2-yl]carbazole
CID 22638507
5,11-Bis(4-octylphenyl)indolo[3,2-b]carbazole
CID 23132054
2,7-Di(carbazol-9-yl)fluorene
CID 54141913
3,3'-(2,5-Dimethyl-1,4-phenylene) bis(9-phenyl-9h-carbazole)
CID 57558506
Tbcpf
CID 67331803
4,4'-bis (N-carbazolyl)-9,9'-spirobifluorene
CID 67690348
5,11-Bis(4-hexylphenyl)indolo[3,2-b]carbazole
CID 86257323

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-12-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-a]carbazole?
The IUPAC name of 7,7-dimethyl-12-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-a]carbazole (CID 145370319) is 7,7-dimethyl-12-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-a]carbazole.
What is the SMILES notation for 7,7-dimethyl-12-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-a]carbazole?
The canonical SMILES for 7,7-dimethyl-12-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-a]carbazole is CC1(C)c2ccccc2-c2c1cc(B1OC(C)(C)C(C)(C)O1)c1c3ccccc3n(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c21.
What is the InChIKey of 7,7-dimethyl-12-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-a]carbazole?
The InChIKey is MZGINHVRQLJTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39BN2O2/c1-43(2)34-21-13-10-19-31(34)40-35(43)27-36(46-49-44(3,4)45(5,6)50-46)41-32-20-12-15-23-38(32)48(42(40)41)29-24-25-39-33(26-29)30-18-11-14-22-37(30)47(39)28-16-8-7-9-17-28/h7-27H,1-6H3.
What are the key properties of 7,7-dimethyl-12-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-a]carbazole?
7,7-dimethyl-12-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-a]carbazole has a molecular weight of 650.63 g/mol, XLogP of 10.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-12-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-a]carbazole is sourced from PubChem (CID 145370319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).