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

C48H41BN2O2 — CID 170690267

IUPAC9-phenyl-N-(4-phenylphenyl)-N-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazol-3-amine
SMILESCC1(C)OB(c2cc(-c3ccccc3)cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C48H41BN2O2/c1-47(2)48(3,4)53-49(52-47)38-30-37(35-18-10-6-11-19-35)31-42(32-38)50(40-26-24-36(25-27-40)34-16-8-5-9-17-34)41-28-29-46-44(33-41)43-22-14-15-23-45(43)51(46)39-20-12-7-13-21-39/h5-33H,1-4H3
InChIKeyXDSBGLNKHPQWEO-UHFFFAOYSA-N
MW688.68 g/mol
LogP11.89
Rot. Bonds7

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

9-phenyl-N-(4-phenylphenyl)-N-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazol-3-amine (PubChem CID 170690267) has the molecular formula C48H41BN2O2 and a molecular weight of 688.68 g/mol. Its IUPAC name is 9-phenyl-N-(4-phenylphenyl)-N-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazol-3-amine.

Molecular Properties

Compound Name9-phenyl-N-(4-phenylphenyl)-N-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazol-3-amine
PubChem CID170690267
Molecular FormulaC48H41BN2O2
Molecular Weight688.68 g/mol
Exact Mass688.33
IUPAC Name9-phenyl-N-(4-phenylphenyl)-N-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazol-3-amine
SMILESCC1(C)OB(c2cc(-c3ccccc3)cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C48H41BN2O2/c1-47(2)48(3,4)53-49(52-47)38-30-37(35-18-10-6-11-19-35)31-42(32-38)50(40-26-24-36(25-27-40)34-16-8-5-9-17-34)41-28-29-46-44(33-41)43-22-14-15-23-45(43)51(46)39-20-12-7-13-21-39/h5-33H,1-4H3
InChIKeyXDSBGLNKHPQWEO-UHFFFAOYSA-N
XLogP11.89
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.68
LogP ≤ 511.89
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

N-phenyl-3-(9-phenylcarbazol-2-yl)-N-(4-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 142710964
N,N-diphenyl-3-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 142710965
9-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 58651963
N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;1-N,1-N,4-N-triphenyl-4-N-[4-(4-phenyl-N-[4-(N-phenylanilino)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 159618005
3-N,6-N-bis(4-fluorophenyl)-9-phenyl-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine
CID 164737736
N-[4-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]phenyl]-N,3,5-triphenylaniline
CID 118289059
N-[9-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazol-3-yl]-N,9-diphenylcarbazol-3-amine
CID 172537557
N,9-diphenyl-N-[9-[4-[4-[4-[3-(N-(9-phenylcarbazol-3-yl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]carbazol-3-amine
CID 172537472
N-(4-carbazol-9-ylphenyl)-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 129061469
N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 59469837
N,N-diphenyl-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]aniline
CID 144830993
3-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline
CID 161050252

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-N-(4-phenylphenyl)-N-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazol-3-amine?
The IUPAC name of 9-phenyl-N-(4-phenylphenyl)-N-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazol-3-amine (CID 170690267) is 9-phenyl-N-(4-phenylphenyl)-N-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazol-3-amine.
What is the SMILES notation for 9-phenyl-N-(4-phenylphenyl)-N-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazol-3-amine?
The canonical SMILES for 9-phenyl-N-(4-phenylphenyl)-N-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazol-3-amine is CC1(C)OB(c2cc(-c3ccccc3)cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c2)OC1(C)C.
What is the InChIKey of 9-phenyl-N-(4-phenylphenyl)-N-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazol-3-amine?
The InChIKey is XDSBGLNKHPQWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41BN2O2/c1-47(2)48(3,4)53-49(52-47)38-30-37(35-18-10-6-11-19-35)31-42(32-38)50(40-26-24-36(25-27-40)34-16-8-5-9-17-34)41-28-29-46-44(33-41)43-22-14-15-23-45(43)51(46)39-20-12-7-13-21-39/h5-33H,1-4H3.
What are the key properties of 9-phenyl-N-(4-phenylphenyl)-N-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazol-3-amine?
9-phenyl-N-(4-phenylphenyl)-N-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazol-3-amine has a molecular weight of 688.68 g/mol, XLogP of 11.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-N-(4-phenylphenyl)-N-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazol-3-amine is sourced from PubChem (CID 170690267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).