N,4-diphenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]aniline

C30H32BNO2 — CID 174027764

IUPACN,4-diphenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]aniline
SMILESCC1(C)OB(C2=CC=C(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)CC2)OC1(C)C
InChIInChI=1S/C30H32BNO2/c1-29(2)30(3,4)34-31(33-29)25-17-21-28(22-18-25)32(26-13-9-6-10-14-26)27-19-15-24(16-20-27)23-11-7-5-8-12-23/h5-17,19-21H,18,22H2,1-4H3
InChIKeyHMOBCOYSIXJECX-UHFFFAOYSA-N
MW449.40 g/mol
LogP7.73
Rot. Bonds5

About N,4-diphenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]aniline

N,4-diphenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]aniline (PubChem CID 174027764) has the molecular formula C30H32BNO2 and a molecular weight of 449.40 g/mol. Its IUPAC name is N,4-diphenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]aniline.

Molecular Properties

Compound NameN,4-diphenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]aniline
PubChem CID174027764
Molecular FormulaC30H32BNO2
Molecular Weight449.40 g/mol
Exact Mass449.25
IUPAC NameN,4-diphenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]aniline
SMILESCC1(C)OB(C2=CC=C(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)CC2)OC1(C)C
InChIInChI=1S/C30H32BNO2/c1-29(2)30(3,4)34-31(33-29)25-17-21-28(22-18-25)32(26-13-9-6-10-14-26)27-19-15-24(16-20-27)23-11-7-5-8-12-23/h5-17,19-21H,18,22H2,1-4H3
InChIKeyHMOBCOYSIXJECX-UHFFFAOYSA-N
XLogP7.73
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.40
LogP ≤ 57.73
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

1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 138636998
N-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 140957040
N-phenyl-4-[4-(N-(4-phenylphenyl)anilino)cyclohexa-1,3-dien-1-yl]-N-[4-[4-[4-(N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]aniline
CID 156569222
1-N,4-N,4-N-triphenyl-1-N-[4-[4-(4-phenyl-N-[4-(N-phenylanilino)phenyl]anilino)phenyl]cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine
CID 89035334
4-methyl-N-[4-[4-(N-(4-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]phenyl]-N-phenylaniline
CID 70809771
N,N-bis(4-phenylphenyl)-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)aniline
CID 174115756
N-(4-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]naphthalen-2-amine
CID 90305757
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 171736781
4-[4-[[2-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-N,N-diphenylaniline
CID 144831057
N-phenyl-4-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 58925038
N,4-diphenyl-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 160679121
1-N,1-N,4-N-triphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 59738711

Frequently Asked Questions

What is the IUPAC name of N,4-diphenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]aniline?
The IUPAC name of N,4-diphenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]aniline (CID 174027764) is N,4-diphenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]aniline.
What is the SMILES notation for N,4-diphenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]aniline?
The canonical SMILES for N,4-diphenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]aniline is CC1(C)OB(C2=CC=C(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)CC2)OC1(C)C.
What is the InChIKey of N,4-diphenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]aniline?
The InChIKey is HMOBCOYSIXJECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BNO2/c1-29(2)30(3,4)34-31(33-29)25-17-21-28(22-18-25)32(26-13-9-6-10-14-26)27-19-15-24(16-20-27)23-11-7-5-8-12-23/h5-17,19-21H,18,22H2,1-4H3.
What are the key properties of N,4-diphenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]aniline?
N,4-diphenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]aniline has a molecular weight of 449.40 g/mol, XLogP of 7.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-diphenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]aniline is sourced from PubChem (CID 174027764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).