N-phenyl-N-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2'-amine

C49H40BNO2 — CID 153294243

IUPACN-phenyl-N-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2'-amine
SMILESCC1(C)OB(c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc32)OC1(C)C
InChIInChI=1S/C49H40BNO2/c1-47(2)48(3,4)53-50(52-47)35-25-29-41-39-19-11-13-21-43(39)49(45(41)31-35)44-22-14-12-20-40(44)42-30-28-38(32-46(42)49)51(36-17-9-6-10-18-36)37-26-23-34(24-27-37)33-15-7-5-8-16-33/h5-32H,1-4H3
InChIKeyZPKZGKLUAAVGTP-UHFFFAOYSA-N
MW685.68 g/mol
LogP11.47
Rot. Bonds5

About N-phenyl-N-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2'-amine

N-phenyl-N-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 153294243) has the molecular formula C49H40BNO2 and a molecular weight of 685.68 g/mol. Its IUPAC name is N-phenyl-N-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

Compound NameN-phenyl-N-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2'-amine
PubChem CID153294243
Molecular FormulaC49H40BNO2
Molecular Weight685.68 g/mol
Exact Mass685.32
IUPAC NameN-phenyl-N-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2'-amine
SMILESCC1(C)OB(c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc32)OC1(C)C
InChIInChI=1S/C49H40BNO2/c1-47(2)48(3,4)53-50(52-47)35-25-29-41-39-19-11-13-21-43(39)49(45(41)31-35)44-22-14-12-20-40(44)42-30-28-38(32-46(42)49)51(36-17-9-6-10-18-36)37-26-23-34(24-27-37)33-15-7-5-8-16-33/h5-32H,1-4H3
InChIKeyZPKZGKLUAAVGTP-UHFFFAOYSA-N
XLogP11.47
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.68
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 140917378
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
9-ethyl-9-methyl-N-(4-phenylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine
CID 174022170
N-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 155079035
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 118641092
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-amine
CID 121391582
2-N'-(9,9-dimethylfluoren-2-yl)-2-N',7-N',7-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine
CID 58084629
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
9,9-dimethyl-N,N-bis(4-phenylphenyl)spiro[anthracene-10,9'-fluorene]-2'-amine;9,9-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)spiro[anthracene-10,9'-fluorene]-2'-amine;9,9-dimethyl-N-phenyl-N-(4-phenylphenyl)spiro[anthracene-10,9'-fluorene]-2'-amine
CID 158705063
2-N,2-N,2-N'-tris(4-phenylphenyl)-2-N'-[4-[3-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2,2'-diamine
CID 138662093
N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine;N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine;N-phenyl-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 161087354
N,4-diphenyl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 122452266

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2'-amine?
The IUPAC name of 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) is N-phenyl-N-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2'-amine.
What is the SMILES notation for N-phenyl-N-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2'-amine?
The canonical SMILES for N-phenyl-N-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2'-amine is CC1(C)OB(c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc32)OC1(C)C.
What is the InChIKey of N-phenyl-N-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2'-amine?
The InChIKey is ZPKZGKLUAAVGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40BNO2/c1-47(2)48(3,4)53-50(52-47)35-25-29-41-39-19-11-13-21-43(39)49(45(41)31-35)44-22-14-12-20-40(44)42-30-28-38(32-46(42)49)51(36-17-9-6-10-18-36)37-26-23-34(24-27-37)33-15-7-5-8-16-33/h5-32H,1-4H3.
What are the key properties of N-phenyl-N-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2'-amine?
N-phenyl-N-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2'-amine has a molecular weight of 685.68 g/mol, XLogP of 11.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 153294243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).