(NE)-N'-(benzenecarboximidoyl)-11-phenyl-N-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]methylidene]indolo[2,3-a]carbazole-12-carboximidamide

C51H40BN5O3 — CID 156643450

IUPAC(NE)-N'-(benzenecarboximidoyl)-11-phenyl-N-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]methylidene]indolo[2,3-a]carbazole-12-carboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1cccc2oc3ccc(B4OC(C)(C)C(C)(C)O4)cc3c12)n1c2ccccc2c2ccc3c4ccccc4n(-c4ccccc4)c3c21)c1ccccc1
InChIInChI=1S/C51H40BN5O3/c1-50(2)51(3,4)60-52(59-50)34-26-29-43-40(30-34)45-33(18-15-25-44(45)58-43)31-54-49(55-48(53)32-16-7-5-8-17-32)57-42-24-14-12-22-37(42)39-28-27-38-36-21-11-13-23-41(36)56(46(38)47(39)57)35-19-9-6-10-20-35/h5-31,53H,1-4H3/b53-48+,54-31+,55-49-
InChIKeyZOMOSBLARBQVQO-NMHWCZQSSA-N
MW781.73 g/mol
LogP11.44
Rot. Bonds4

About (NE)-N'-(benzenecarboximidoyl)-11-phenyl-N-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]methylidene]indolo[2,3-a]carbazole-12-carboximidamide

(NE)-N'-(benzenecarboximidoyl)-11-phenyl-N-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]methylidene]indolo[2,3-a]carbazole-12-carboximidamide (PubChem CID 156643450) has the molecular formula C51H40BN5O3 and a molecular weight of 781.73 g/mol. Its IUPAC name is (NE)-N'-(benzenecarboximidoyl)-11-phenyl-N-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]methylidene]indolo[2,3-a]carbazole-12-carboximidamide.

Molecular Properties

Compound Name(NE)-N'-(benzenecarboximidoyl)-11-phenyl-N-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]methylidene]indolo[2,3-a]carbazole-12-carboximidamide
PubChem CID156643450
Molecular FormulaC51H40BN5O3
Molecular Weight781.73 g/mol
Exact Mass781.32
IUPAC Name(NE)-N'-(benzenecarboximidoyl)-11-phenyl-N-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]methylidene]indolo[2,3-a]carbazole-12-carboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1cccc2oc3ccc(B4OC(C)(C)C(C)(C)O4)cc3c12)n1c2ccccc2c2ccc3c4ccccc4n(-c4ccccc4)c3c21)c1ccccc1
InChIInChI=1S/C51H40BN5O3/c1-50(2)51(3,4)60-52(59-50)34-26-29-43-40(30-34)45-33(18-15-25-44(45)58-43)31-54-49(55-48(53)32-16-7-5-8-17-32)57-42-24-14-12-22-37(42)39-28-27-38-36-21-11-13-23-41(36)56(46(38)47(39)57)35-19-9-6-10-20-35/h5-31,53H,1-4H3/b53-48+,54-31+,55-49-
InChIKeyZOMOSBLARBQVQO-NMHWCZQSSA-N
XLogP11.44
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.73
LogP ≤ 511.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

11-phenyl-12-[4-phenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 165166724
N'-(benzenecarboximidoyl)benzenecarboximidamide;3-(9-methyldibenzofuran-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 142451988
N'-(benzenecarboximidoyl)benzenecarboximidamide;5-(9-methyldibenzofuran-2-yl)-7-phenylindolo[2,3-b]carbazole
CID 170785636
21-phenyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90014799
N-[[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]methylidene]-N'-(1-phenylethenyl)benzenecarboximidamide
CID 144955964
4,4,5,5-tetramethyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
CID 153437831
5,6-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]indole
CID 146987468
N-[[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzofuran-1-yl]dibenzofuran-1-yl]methylideneamino]-(3-phenylphenyl)methylidene]-3-phenylbenzenecarboximidamide
CID 156642941
9-[3-[4-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 147372231
6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzofuro[2,3-b]indole
CID 176780559
11-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole
CID 90014465
9-dibenzofuran-1-yl-3-iodocarbazole;bis(9-dibenzofuran-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159133940

Frequently Asked Questions

What is the IUPAC name of (NE)-N'-(benzenecarboximidoyl)-11-phenyl-N-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]methylidene]indolo[2,3-a]carbazole-12-carboximidamide?
The IUPAC name of (NE)-N'-(benzenecarboximidoyl)-11-phenyl-N-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]methylidene]indolo[2,3-a]carbazole-12-carboximidamide (CID 156643450) is (NE)-N'-(benzenecarboximidoyl)-11-phenyl-N-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]methylidene]indolo[2,3-a]carbazole-12-carboximidamide.
What is the SMILES notation for (NE)-N'-(benzenecarboximidoyl)-11-phenyl-N-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]methylidene]indolo[2,3-a]carbazole-12-carboximidamide?
The canonical SMILES for (NE)-N'-(benzenecarboximidoyl)-11-phenyl-N-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]methylidene]indolo[2,3-a]carbazole-12-carboximidamide is [H]/N=C(/N=C(/N=C/c1cccc2oc3ccc(B4OC(C)(C)C(C)(C)O4)cc3c12)n1c2ccccc2c2ccc3c4ccccc4n(-c4ccccc4)c3c21)c1ccccc1.
What is the InChIKey of (NE)-N'-(benzenecarboximidoyl)-11-phenyl-N-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]methylidene]indolo[2,3-a]carbazole-12-carboximidamide?
The InChIKey is ZOMOSBLARBQVQO-NMHWCZQSSA-N. The full InChI is InChI=1S/C51H40BN5O3/c1-50(2)51(3,4)60-52(59-50)34-26-29-43-40(30-34)45-33(18-15-25-44(45)58-43)31-54-49(55-48(53)32-16-7-5-8-17-32)57-42-24-14-12-22-37(42)39-28-27-38-36-21-11-13-23-41(36)56(46(38)47(39)57)35-19-9-6-10-20-35/h5-31,53H,1-4H3/b53-48+,54-31+,55-49-.
What are the key properties of (NE)-N'-(benzenecarboximidoyl)-11-phenyl-N-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]methylidene]indolo[2,3-a]carbazole-12-carboximidamide?
(NE)-N'-(benzenecarboximidoyl)-11-phenyl-N-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]methylidene]indolo[2,3-a]carbazole-12-carboximidamide has a molecular weight of 781.73 g/mol, XLogP of 11.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N'-(benzenecarboximidoyl)-11-phenyl-N-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]methylidene]indolo[2,3-a]carbazole-12-carboximidamide is sourced from PubChem (CID 156643450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).