9,9-dimethyl-10-phenyl-N,N-bis(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-2-amine

C51H47BN2O2 — CID 123572425

IUPAC9,9-dimethyl-10-phenyl-N,N-bis(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-2-amine
SMILESCC1(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2N(c2ccccc2)c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C51H47BN2O2/c1-49(2)45-34-40(52-55-50(3,4)51(5,6)56-52)26-32-47(45)54(41-20-14-9-15-21-41)48-33-31-44(35-46(48)49)53(42-27-22-38(23-28-42)36-16-10-7-11-17-36)43-29-24-39(25-30-43)37-18-12-8-13-19-37/h7-35H,1-6H3
InChIKeyANLMMQYMGXDTTD-UHFFFAOYSA-N
MW730.76 g/mol
LogP12.90
Rot. Bonds7

About 9,9-dimethyl-10-phenyl-N,N-bis(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-2-amine

9,9-dimethyl-10-phenyl-N,N-bis(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-2-amine (PubChem CID 123572425) has the molecular formula C51H47BN2O2 and a molecular weight of 730.76 g/mol. Its IUPAC name is 9,9-dimethyl-10-phenyl-N,N-bis(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-2-amine.

Molecular Properties

Compound Name9,9-dimethyl-10-phenyl-N,N-bis(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-2-amine
PubChem CID123572425
Molecular FormulaC51H47BN2O2
Molecular Weight730.76 g/mol
Exact Mass730.37
IUPAC Name9,9-dimethyl-10-phenyl-N,N-bis(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-2-amine
SMILESCC1(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2N(c2ccccc2)c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C51H47BN2O2/c1-49(2)45-34-40(52-55-50(3,4)51(5,6)56-52)26-32-47(45)54(41-20-14-9-15-21-41)48-33-31-44(35-46(48)49)53(42-27-22-38(23-28-42)36-16-10-7-11-17-36)43-29-24-39(25-30-43)37-18-12-8-13-19-37/h7-35H,1-6H3
InChIKeyANLMMQYMGXDTTD-UHFFFAOYSA-N
XLogP12.90
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.76
LogP ≤ 512.90
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

9,9-dimethyl-10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine
CID 71007069
7,9,9-trimethyl-N,10-diphenyl-N-(4-phenylphenyl)acridin-2-amine
CID 144559423
9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine
CID 166590872
8,8,14,14-tetramethyl-5,17-diphenyl-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 90330281
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N,7,10-triphenylacridin-2-amine
CID 144559421
N-phenyl-N-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2'-amine
CID 153294243
N-[4-[4-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 164787642
N-[4-(9,9-dimethyl-10-phenylacridin-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 58489884
N-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 140957040
N-(4-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]naphthalen-2-amine
CID 90305757
9,9,10-triphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine
CID 71007072
N-[4-(9,9-dimethyl-10-phenylacridin-3-yl)phenyl]-N,3-diphenylaniline
CID 121258973

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-10-phenyl-N,N-bis(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-2-amine?
The IUPAC name of 9,9-dimethyl-10-phenyl-N,N-bis(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-2-amine (CID 123572425) is 9,9-dimethyl-10-phenyl-N,N-bis(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-2-amine.
What is the SMILES notation for 9,9-dimethyl-10-phenyl-N,N-bis(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-2-amine?
The canonical SMILES for 9,9-dimethyl-10-phenyl-N,N-bis(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-2-amine is CC1(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2N(c2ccccc2)c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc21.
What is the InChIKey of 9,9-dimethyl-10-phenyl-N,N-bis(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-2-amine?
The InChIKey is ANLMMQYMGXDTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47BN2O2/c1-49(2)45-34-40(52-55-50(3,4)51(5,6)56-52)26-32-47(45)54(41-20-14-9-15-21-41)48-33-31-44(35-46(48)49)53(42-27-22-38(23-28-42)36-16-10-7-11-17-36)43-29-24-39(25-30-43)37-18-12-8-13-19-37/h7-35H,1-6H3.
What are the key properties of 9,9-dimethyl-10-phenyl-N,N-bis(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-2-amine?
9,9-dimethyl-10-phenyl-N,N-bis(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-2-amine has a molecular weight of 730.76 g/mol, XLogP of 12.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-10-phenyl-N,N-bis(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-2-amine is sourced from PubChem (CID 123572425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).