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

C58H38BNO — CID 140722062

IUPAC4-(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
SMILESc1ccc(B(c2ccccc2)c2ccc3cc(-c4cc5c6cccc7c6c(cc5c5ccccc45)-c4ccc(N(c5ccccc5)c5ccccc5)cc4O7)ccc3c2)cc1
InChIInChI=1S/C58H38BNO/c1-5-16-42(17-6-1)59(43-18-7-2-8-19-43)44-31-30-39-34-41(29-28-40(39)35-44)52-37-54-51-26-15-27-56-58(51)55(38-53(54)49-25-14-13-24-48(49)52)50-33-32-47(36-57(50)61-56)60(45-20-9-3-10-21-45)46-22-11-4-12-23-46/h1-38H
InChIKeyDWXBNMGYLSBUCQ-UHFFFAOYSA-N
MW775.76 g/mol
LogP13.73
Rot. Bonds7

About 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

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 (PubChem CID 140722062) has the molecular formula C58H38BNO and a molecular weight of 775.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID140722062
Molecular FormulaC58H38BNO
Molecular Weight775.76 g/mol
Exact Mass775.30
IUPAC Name4-(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
SMILESc1ccc(B(c2ccccc2)c2ccc3cc(-c4cc5c6cccc7c6c(cc5c5ccccc45)-c4ccc(N(c5ccccc5)c5ccccc5)cc4O7)ccc3c2)cc1
InChIInChI=1S/C58H38BNO/c1-5-16-42(17-6-1)59(43-18-7-2-8-19-43)44-31-30-39-34-41(29-28-40(39)35-44)52-37-54-51-26-15-27-56-58(51)55(38-53(54)49-25-14-13-24-48(49)52)50-33-32-47(36-57(50)61-56)60(45-20-9-3-10-21-45)46-22-11-4-12-23-46/h1-38H
InChIKeyDWXBNMGYLSBUCQ-UHFFFAOYSA-N
XLogP13.73
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.76
LogP ≤ 513.73
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-(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 with MolForge

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Related Compounds

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-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-(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
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,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-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
N-dibenzofuran-2-yl-N-phenyl-4-[4-(N-(2-phenylphenyl)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 118148995
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
16-N-naphthalen-2-yl-5-N,16-N-diphenyl-5-N-(2-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 121295863
20,20-dimethyl-N,N-diphenyl-4-[6-(N-phenylanilino)naphthalen-2-yl]-20-silahexacyclo[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 140757329
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(B(c2ccccc2)c2ccc3cc(-c4cc5c6cccc7c6c(cc5c5ccccc45)-c4ccc(N(c5ccccc5)c5ccccc5)cc4O7)ccc3c2)cc1.
What is the InChIKey of 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?
The InChIKey is DWXBNMGYLSBUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38BNO/c1-5-16-42(17-6-1)59(43-18-7-2-8-19-43)44-31-30-39-34-41(29-28-40(39)35-44)52-37-54-51-26-15-27-56-58(51)55(38-53(54)49-25-14-13-24-48(49)52)50-33-32-47(36-57(50)61-56)60(45-20-9-3-10-21-45)46-22-11-4-12-23-46/h1-38H.
What are the key properties of 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?
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 has a molecular weight of 775.76 g/mol, XLogP of 13.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140722062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).