2-N-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-1-N-[3-[5-(4-tert-butyl-2-pyridinyl)-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-3-yl]oxyphenyl]benzene-1,2-diamine

C80H93BN4O — CID 176782856

IUPAC2-N-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-1-N-[3-[5-(4-tert-butyl-2-pyridinyl)-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-3-yl]oxyphenyl]benzene-1,2-diamine
SMILESCc1cc(C)c(B2c3ccccc3N(c3cc(C(C)(C)C)ccn3)c3cc(Oc4cccc(Nc5ccccc5Nc5c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc(C(C)(C)C)cc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4)ccc32)c(C)c1
InChIInChI=1S/C80H93BN4O/c1-50-37-51(2)73(52(3)38-50)81-66-29-22-25-32-70(66)85(72-47-55(35-36-82-72)75(4,5)6)71-49-63(33-34-67(71)81)86-62-28-26-27-61(48-62)83-68-30-23-24-31-69(68)84-74-64(53-39-56(76(7,8)9)43-57(40-53)77(10,11)12)45-60(80(19,20)21)46-65(74)54-41-58(78(13,14)15)44-59(42-54)79(16,17)18/h22-49,83-84H,1-21H3
InChIKeyJJLDMYSULXYRFB-UHFFFAOYSA-N
MW1137.46 g/mol
LogP20.70
Rot. Bonds10

About 2-N-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-1-N-[3-[5-(4-tert-butyl-2-pyridinyl)-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-3-yl]oxyphenyl]benzene-1,2-diamine

2-N-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-1-N-[3-[5-(4-tert-butyl-2-pyridinyl)-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-3-yl]oxyphenyl]benzene-1,2-diamine (PubChem CID 176782856) has the molecular formula C80H93BN4O and a molecular weight of 1137.46 g/mol. Its IUPAC name is 2-N-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-1-N-[3-[5-(4-tert-butyl-2-pyridinyl)-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-3-yl]oxyphenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-1-N-[3-[5-(4-tert-butyl-2-pyridinyl)-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-3-yl]oxyphenyl]benzene-1,2-diamine
PubChem CID176782856
Molecular FormulaC80H93BN4O
Molecular Weight1137.46 g/mol
Exact Mass1136.74
IUPAC Name2-N-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-1-N-[3-[5-(4-tert-butyl-2-pyridinyl)-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-3-yl]oxyphenyl]benzene-1,2-diamine
SMILESCc1cc(C)c(B2c3ccccc3N(c3cc(C(C)(C)C)ccn3)c3cc(Oc4cccc(Nc5ccccc5Nc5c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc(C(C)(C)C)cc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4)ccc32)c(C)c1
InChIInChI=1S/C80H93BN4O/c1-50-37-51(2)73(52(3)38-50)81-66-29-22-25-32-70(66)85(72-47-55(35-36-82-72)75(4,5)6)71-49-63(33-34-67(71)81)86-62-28-26-27-61(48-62)83-68-30-23-24-31-69(68)84-74-64(53-39-56(76(7,8)9)43-57(40-53)77(10,11)12)45-60(80(19,20)21)46-65(74)54-41-58(78(13,14)15)44-59(42-54)79(16,17)18/h22-49,83-84H,1-21H3
InChIKeyJJLDMYSULXYRFB-UHFFFAOYSA-N
XLogP20.70
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001137.46
LogP ≤ 520.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-N-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-1-N-[3-[5-(4-tert-butyl-2-pyridinyl)-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-3-yl]oxyphenyl]benzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N,4,5-tris(2,4,6-trimethylphenyl)benzene-1,2-diamine
CID 176782780
1-N-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-a]carbazol-10-yl]oxy]phenyl]-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine
CID 176782200
1-N-[3-[[9-(4-tert-butyl-2-pyridinyl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaen-6-yl]oxy]phenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine
CID 176844591
3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-5-pyridin-2-yl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine
CID 140630589
3-N-[4-tert-butyl-2,6-bis(2,5-ditert-butylphenyl)phenyl]-2-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyridine-2,3-diamine
CID 176782540
2-N-[4-tert-butyl-2,6-bis[4-fluoro-3,5-di(propan-2-yl)phenyl]phenyl]-1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine
CID 172530436
1-N-[3-[10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indol-2-yl]oxy-5-phenylphenyl]-2-N-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,2-diamine
CID 169031566
3-[[14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]oxy]aniline
CID 176783530
4-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-8-(2,6-dimethylphenyl)-14-methyl-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene
CID 155616618
1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N-(trideuteriomethyl)benzene-1,2-diamine
CID 164725490
1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine
CID 172530682
5,18-ditert-butyl-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene
CID 164836298

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-1-N-[3-[5-(4-tert-butyl-2-pyridinyl)-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-3-yl]oxyphenyl]benzene-1,2-diamine?
The IUPAC name of 2-N-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-1-N-[3-[5-(4-tert-butyl-2-pyridinyl)-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-3-yl]oxyphenyl]benzene-1,2-diamine (CID 176782856) is 2-N-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-1-N-[3-[5-(4-tert-butyl-2-pyridinyl)-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-3-yl]oxyphenyl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-1-N-[3-[5-(4-tert-butyl-2-pyridinyl)-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-3-yl]oxyphenyl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-1-N-[3-[5-(4-tert-butyl-2-pyridinyl)-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-3-yl]oxyphenyl]benzene-1,2-diamine is Cc1cc(C)c(B2c3ccccc3N(c3cc(C(C)(C)C)ccn3)c3cc(Oc4cccc(Nc5ccccc5Nc5c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc(C(C)(C)C)cc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4)ccc32)c(C)c1.
What is the InChIKey of 2-N-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-1-N-[3-[5-(4-tert-butyl-2-pyridinyl)-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-3-yl]oxyphenyl]benzene-1,2-diamine?
The InChIKey is JJLDMYSULXYRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H93BN4O/c1-50-37-51(2)73(52(3)38-50)81-66-29-22-25-32-70(66)85(72-47-55(35-36-82-72)75(4,5)6)71-49-63(33-34-67(71)81)86-62-28-26-27-61(48-62)83-68-30-23-24-31-69(68)84-74-64(53-39-56(76(7,8)9)43-57(40-53)77(10,11)12)45-60(80(19,20)21)46-65(74)54-41-58(78(13,14)15)44-59(42-54)79(16,17)18/h22-49,83-84H,1-21H3.
What are the key properties of 2-N-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-1-N-[3-[5-(4-tert-butyl-2-pyridinyl)-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-3-yl]oxyphenyl]benzene-1,2-diamine?
2-N-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-1-N-[3-[5-(4-tert-butyl-2-pyridinyl)-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-3-yl]oxyphenyl]benzene-1,2-diamine has a molecular weight of 1137.46 g/mol, XLogP of 20.70, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-1-N-[3-[5-(4-tert-butyl-2-pyridinyl)-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-3-yl]oxyphenyl]benzene-1,2-diamine is sourced from PubChem (CID 176782856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).