14-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-phenanthren-2-yl-N-(2-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine

C59H40BNO — CID 140727304

IUPAC14-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-phenanthren-2-yl-N-(2-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine
SMILESCc1ccccc1B(c1cccc2ccccc12)c1ccc2c3c(cccc13)Oc1cc(N(c3ccc4c(ccc5ccccc54)c3)c3ccccc3-c3ccccc3)ccc1-2
InChIInChI=1S/C59H40BNO/c1-39-15-5-11-25-53(39)60(54-26-13-20-40-18-7-9-22-48(40)54)55-36-35-51-50-34-32-45(38-58(50)62-57-28-14-24-52(55)59(51)57)61(56-27-12-10-23-49(56)41-16-3-2-4-17-41)44-31-33-47-43(37-44)30-29-42-19-6-8-21-46(42)47/h2-38H,1H3
InChIKeyULXDFCAQEPQTJI-UHFFFAOYSA-N
MW789.79 g/mol
LogP14.03
Rot. Bonds7

About 14-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-phenanthren-2-yl-N-(2-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine

14-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-phenanthren-2-yl-N-(2-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine (PubChem CID 140727304) has the molecular formula C59H40BNO and a molecular weight of 789.79 g/mol. Its IUPAC name is 14-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-phenanthren-2-yl-N-(2-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine.

Molecular Properties

Compound Name14-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-phenanthren-2-yl-N-(2-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine
PubChem CID140727304
Molecular FormulaC59H40BNO
Molecular Weight789.79 g/mol
Exact Mass789.32
IUPAC Name14-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-phenanthren-2-yl-N-(2-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine
SMILESCc1ccccc1B(c1cccc2ccccc12)c1ccc2c3c(cccc13)Oc1cc(N(c3ccc4c(ccc5ccccc54)c3)c3ccccc3-c3ccccc3)ccc1-2
InChIInChI=1S/C59H40BNO/c1-39-15-5-11-25-53(39)60(54-26-13-20-40-18-7-9-22-48(40)54)55-36-35-51-50-34-32-45(38-58(50)62-57-28-14-24-52(55)59(51)57)61(56-27-12-10-23-49(56)41-16-3-2-4-17-41)44-31-33-47-43(37-44)30-29-42-19-6-8-21-46(42)47/h2-38H,1H3
InChIKeyULXDFCAQEPQTJI-UHFFFAOYSA-N
XLogP14.03
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.79
LogP ≤ 514.03
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 14-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-phenanthren-2-yl-N-(2-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine with MolForge

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Related Compounds

N-phenanthren-2-yl-N-(2-phenylphenyl)-14-[phenyl-(2,4,6-trimethylphenyl)boranyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine
CID 140727265
14-bis(2-methylphenyl)boranyl-N-dibenzofuran-2-yl-N-naphthalen-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine
CID 140727282
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
N-(9,9-dimethylfluoren-1-yl)-4-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-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 140722134
N-(2-fluoro-4,6-diphenylphenyl)-14-[naphthalen-1-yl-(2,4,6-trimethylphenyl)boranyl]-N-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine
CID 140727349
N-phenyl-N-(2-phenylphenyl)-16-[4-(N-[3-[3-(2,4,6-trimethyl-N-[16-[4-(N-phenylanilino)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-5-yl]anilino)phenyl]phenyl]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-5-amine
CID 130347106
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-2-amine
CID 170136192
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
3-N-naphthalen-1-yl-10-N-naphthalen-2-yl-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine
CID 118359841
N-phenyl-N-(2-phenylphenyl)-16-[4-(N-(4-trimethylsilylphenyl)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-5-amine
CID 140711844
6-dinaphthalen-1-ylboranyl-N-(2-phenylphenyl)-N-(4-trimethylsilylphenyl)pyren-1-amine;N-naphthalen-2-yl-6-[naphthalen-1-yl(phenyl)boranyl]-N-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-amine;N-naphthalen-2-yl-6-[naphthalen-1-yl(phenyl)boranyl]-N-(2-phenylphenyl)pyren-1-amine
CID 157196079
N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 122493278

Frequently Asked Questions

What is the IUPAC name of 14-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-phenanthren-2-yl-N-(2-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine?
The IUPAC name of 14-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-phenanthren-2-yl-N-(2-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine (CID 140727304) is 14-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-phenanthren-2-yl-N-(2-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine.
What is the SMILES notation for 14-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-phenanthren-2-yl-N-(2-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine?
The canonical SMILES for 14-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-phenanthren-2-yl-N-(2-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine is Cc1ccccc1B(c1cccc2ccccc12)c1ccc2c3c(cccc13)Oc1cc(N(c3ccc4c(ccc5ccccc54)c3)c3ccccc3-c3ccccc3)ccc1-2.
What is the InChIKey of 14-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-phenanthren-2-yl-N-(2-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine?
The InChIKey is ULXDFCAQEPQTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40BNO/c1-39-15-5-11-25-53(39)60(54-26-13-20-40-18-7-9-22-48(40)54)55-36-35-51-50-34-32-45(38-58(50)62-57-28-14-24-52(55)59(51)57)61(56-27-12-10-23-49(56)41-16-3-2-4-17-41)44-31-33-47-43(37-44)30-29-42-19-6-8-21-46(42)47/h2-38H,1H3.
What are the key properties of 14-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-phenanthren-2-yl-N-(2-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine?
14-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-phenanthren-2-yl-N-(2-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine has a molecular weight of 789.79 g/mol, XLogP of 14.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-phenanthren-2-yl-N-(2-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine is sourced from PubChem (CID 140727304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).