4-(4-diphenylboranyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl)-N,N-diphenylaniline

C54H36BNO — CID 140722217

IUPAC4-(4-diphenylboranyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl)-N,N-diphenylaniline
SMILESc1ccc(B(c2ccccc2)c2cc3c4cccc5c4c(cc3c3ccccc23)-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2O5)cc1
InChIInChI=1S/C54H36BNO/c1-5-16-39(17-6-1)55(40-18-7-2-8-19-40)51-36-49-47-26-15-27-52-54(47)50(35-48(49)44-24-13-14-25-45(44)51)46-33-30-38(34-53(46)57-52)37-28-31-43(32-29-37)56(41-20-9-3-10-21-41)42-22-11-4-12-23-42/h1-36H
InChIKeyFLGIEOQMHPGVBG-UHFFFAOYSA-N
MW725.70 g/mol
LogP12.57
Rot. Bonds7

About 4-(4-diphenylboranyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl)-N,N-diphenylaniline

4-(4-diphenylboranyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl)-N,N-diphenylaniline (PubChem CID 140722217) has the molecular formula C54H36BNO and a molecular weight of 725.70 g/mol. Its IUPAC name is 4-(4-diphenylboranyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Name4-(4-diphenylboranyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl)-N,N-diphenylaniline
PubChem CID140722217
Molecular FormulaC54H36BNO
Molecular Weight725.70 g/mol
Exact Mass725.29
IUPAC Name4-(4-diphenylboranyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl)-N,N-diphenylaniline
SMILESc1ccc(B(c2ccccc2)c2cc3c4cccc5c4c(cc3c3ccccc23)-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2O5)cc1
InChIInChI=1S/C54H36BNO/c1-5-16-39(17-6-1)55(40-18-7-2-8-19-40)51-36-49-47-26-15-27-52-54(47)50(35-48(49)44-24-13-14-25-45(44)51)46-33-30-38(34-53(46)57-52)37-28-31-43(32-29-37)56(41-20-9-3-10-21-41)42-22-11-4-12-23-42/h1-36H
InChIKeyFLGIEOQMHPGVBG-UHFFFAOYSA-N
XLogP12.57
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.70
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(4-diphenylboranyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl)-N,N-diphenylaniline with MolForge

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Related Compounds

N-naphthalen-2-yl-4-[naphthalen-2-yl(phenyl)boranyl]-N-phenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine
CID 140722147
4-(6-diphenylboranylnaphthalen-2-yl)-N,N-diphenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine
CID 140722062
N,N-diphenyl-4-[6-(N-phenylanilino)naphthalen-2-yl]-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine
CID 118149021
N,N-diphenyl-5-[6-(N-phenylanilino)naphthalen-2-yl]-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-amine
CID 121295957
N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]aniline
CID 168855456
N-phenyl-N-(4-trimethylsilylphenyl)-4-[4-(N-(4-trimethylsilylphenyl)anilino)phenyl]-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine
CID 140868277
N-dibenzofuran-4-yl-17-[4-(N-dibenzofuran-4-ylanilino)phenyl]-N-phenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-4-amine
CID 118149018
N-dibenzofuran-2-yl-4-[dibenzofuran-2-yl-(4-methylphenyl)boranyl]-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine
CID 140722198
N,N-diphenyl-5-[17-(N-phenylanilino)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]pyridin-2-amine
CID 118149024
16-N-naphthalen-1-yl-16-N-phenyl-5-N,5-N-bis(4-phenylphenyl)-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 121295967
5-[4-(N-dibenzofuran-4-ylanilino)phenyl]-N,N-diphenyl-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-amine;5-[4-(N-dibenzofuran-4-yl-2-phenylanilino)phenyl]-N,N-diphenyl-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-amine;N,N-diphenyl-5-[4-(N-(2-phenylphenyl)anilino)phenyl]-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-amine
CID 159844829
N,N-diphenyl-16-[7-(N-phenylanilino)dibenzofuran-3-yl]-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-5-amine
CID 121295955

Frequently Asked Questions

What is the IUPAC name of 4-(4-diphenylboranyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl)-N,N-diphenylaniline?
The IUPAC name of 4-(4-diphenylboranyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl)-N,N-diphenylaniline (CID 140722217) is 4-(4-diphenylboranyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl)-N,N-diphenylaniline.
What is the SMILES notation for 4-(4-diphenylboranyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl)-N,N-diphenylaniline?
The canonical SMILES for 4-(4-diphenylboranyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl)-N,N-diphenylaniline is c1ccc(B(c2ccccc2)c2cc3c4cccc5c4c(cc3c3ccccc23)-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2O5)cc1.
What is the InChIKey of 4-(4-diphenylboranyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl)-N,N-diphenylaniline?
The InChIKey is FLGIEOQMHPGVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36BNO/c1-5-16-39(17-6-1)55(40-18-7-2-8-19-40)51-36-49-47-26-15-27-52-54(47)50(35-48(49)44-24-13-14-25-45(44)51)46-33-30-38(34-53(46)57-52)37-28-31-43(32-29-37)56(41-20-9-3-10-21-41)42-22-11-4-12-23-42/h1-36H.
What are the key properties of 4-(4-diphenylboranyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl)-N,N-diphenylaniline?
4-(4-diphenylboranyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl)-N,N-diphenylaniline has a molecular weight of 725.70 g/mol, XLogP of 12.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-diphenylboranyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl)-N,N-diphenylaniline is sourced from PubChem (CID 140722217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).