N-[3-chloro-5-(2,8-ditert-butylbenzo[b][1]benzoborol-5-yl)phenyl]-N,2,6-triphenylaniline

C50H45BClN — CID 168840441

IUPACN-[3-chloro-5-(2,8-ditert-butylbenzo[b][1]benzoborol-5-yl)phenyl]-N,2,6-triphenylaniline
SMILESCC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)ccc1B2c1cc(Cl)cc(N(c2ccccc2)c2c(-c3ccccc3)cccc2-c2ccccc2)c1
InChIInChI=1S/C50H45BClN/c1-49(2,3)36-25-27-46-44(29-36)45-30-37(50(4,5)6)26-28-47(45)51(46)38-31-39(52)33-41(32-38)53(40-21-14-9-15-22-40)48-42(34-17-10-7-11-18-34)23-16-24-43(48)35-19-12-8-13-20-35/h7-33H,1-6H3
InChIKeyISHKTBPRPHEUSS-UHFFFAOYSA-N
MW706.18 g/mol
LogP12.24
Rot. Bonds6

About N-[3-chloro-5-(2,8-ditert-butylbenzo[b][1]benzoborol-5-yl)phenyl]-N,2,6-triphenylaniline

N-[3-chloro-5-(2,8-ditert-butylbenzo[b][1]benzoborol-5-yl)phenyl]-N,2,6-triphenylaniline (PubChem CID 168840441) has the molecular formula C50H45BClN and a molecular weight of 706.18 g/mol. Its IUPAC name is N-[3-chloro-5-(2,8-ditert-butylbenzo[b][1]benzoborol-5-yl)phenyl]-N,2,6-triphenylaniline.

Molecular Properties

Compound NameN-[3-chloro-5-(2,8-ditert-butylbenzo[b][1]benzoborol-5-yl)phenyl]-N,2,6-triphenylaniline
PubChem CID168840441
Molecular FormulaC50H45BClN
Molecular Weight706.18 g/mol
Exact Mass705.33
IUPAC NameN-[3-chloro-5-(2,8-ditert-butylbenzo[b][1]benzoborol-5-yl)phenyl]-N,2,6-triphenylaniline
SMILESCC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)ccc1B2c1cc(Cl)cc(N(c2ccccc2)c2c(-c3ccccc3)cccc2-c2ccccc2)c1
InChIInChI=1S/C50H45BClN/c1-49(2,3)36-25-27-46-44(29-36)45-30-37(50(4,5)6)26-28-47(45)51(46)38-31-39(52)33-41(32-38)53(40-21-14-9-15-22-40)48-42(34-17-10-7-11-18-34)23-16-24-43(48)35-19-12-8-13-20-35/h7-33H,1-6H3
InChIKeyISHKTBPRPHEUSS-UHFFFAOYSA-N
XLogP12.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.18
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(3-iodophenyl)benzene-1,3-diamine
CID 169076568
5-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)-N-(2,6-diphenylphenyl)anilino]phenyl]-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 166011294
3-N-(4-tert-butyl-2-phenylphenyl)-5-chloro-3-N-phenyl-1-N-(2-phenylphenyl)benzene-1,3-diamine
CID 171616967
1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N-(4-bromophenyl)-5-tert-butyl-3-N-(3-chlorophenyl)benzene-1,3-diamine
CID 176873695
N-[3-chloro-5-(4-phenylphenyl)sulfanylphenyl]-2,6-diphenyl-N-(4-phenylphenyl)aniline
CID 169030502
1-N-(4-tert-butyl-2,6-diphenylphenyl)-3-N-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-1-N,3-N-bis(3-chlorophenyl)-5-(3,5-ditert-butylphenyl)benzene-1,3-diamine
CID 176621233
3-N-(4-tert-butyl-2,6-diphenylphenyl)-5-chloro-3-N-[3-[3-(N-(3,5-ditert-butylphenyl)anilino)-5-(9,9'-spirobi[fluorene]-1-yl)phenoxy]phenyl]-1-N-(2,6-diphenylphenyl)-1-N-phenylbenzene-1,3-diamine
CID 171745476
2-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]-6-N-(4-tert-butylphenyl)-6-N-(4-tert-butyl-2-phenylphenyl)-2-N-phenylpyridine-2,6-diamine
CID 158438160
4-tert-butyl-1,2-diphenylbenzene;sulfane
CID 174786417
3-[3-tert-butyl-N-(4-chloro-2,6-diphenylphenyl)-5-(N-(4-chloro-2,6-diphenylphenyl)-3-fluoroanilino)anilino]phenol
CID 176828394
4,9,23,28-tetratert-butyl-16-carbazol-9-yl-15-N,15-N,17-N,17-N-tetraphenyl-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-15,17-diamine
CID 174137192
1-N,3-N-bis(2,6-diphenylphenyl)-1-N,3-N,5-N,5-N-tetrakis(4-phenylphenyl)benzene-1,3,5-triamine
CID 164813761

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(2,8-ditert-butylbenzo[b][1]benzoborol-5-yl)phenyl]-N,2,6-triphenylaniline?
The IUPAC name of N-[3-chloro-5-(2,8-ditert-butylbenzo[b][1]benzoborol-5-yl)phenyl]-N,2,6-triphenylaniline (CID 168840441) is N-[3-chloro-5-(2,8-ditert-butylbenzo[b][1]benzoborol-5-yl)phenyl]-N,2,6-triphenylaniline.
What is the SMILES notation for N-[3-chloro-5-(2,8-ditert-butylbenzo[b][1]benzoborol-5-yl)phenyl]-N,2,6-triphenylaniline?
The canonical SMILES for N-[3-chloro-5-(2,8-ditert-butylbenzo[b][1]benzoborol-5-yl)phenyl]-N,2,6-triphenylaniline is CC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)ccc1B2c1cc(Cl)cc(N(c2ccccc2)c2c(-c3ccccc3)cccc2-c2ccccc2)c1.
What is the InChIKey of N-[3-chloro-5-(2,8-ditert-butylbenzo[b][1]benzoborol-5-yl)phenyl]-N,2,6-triphenylaniline?
The InChIKey is ISHKTBPRPHEUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45BClN/c1-49(2,3)36-25-27-46-44(29-36)45-30-37(50(4,5)6)26-28-47(45)51(46)38-31-39(52)33-41(32-38)53(40-21-14-9-15-22-40)48-42(34-17-10-7-11-18-34)23-16-24-43(48)35-19-12-8-13-20-35/h7-33H,1-6H3.
What are the key properties of N-[3-chloro-5-(2,8-ditert-butylbenzo[b][1]benzoborol-5-yl)phenyl]-N,2,6-triphenylaniline?
N-[3-chloro-5-(2,8-ditert-butylbenzo[b][1]benzoborol-5-yl)phenyl]-N,2,6-triphenylaniline has a molecular weight of 706.18 g/mol, XLogP of 12.24, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(2,8-ditert-butylbenzo[b][1]benzoborol-5-yl)phenyl]-N,2,6-triphenylaniline is sourced from PubChem (CID 168840441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).