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

C52H36BNO2 — CID 140727282

IUPAC14-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
SMILESCc1ccccc1B(c1ccccc1C)c1ccc2c3c(cccc13)Oc1cc(N(c3ccc4ccccc4c3)c3ccc4oc5ccccc5c4c3)ccc1-2
InChIInChI=1S/C52H36BNO2/c1-33-12-3-8-18-45(33)53(46-19-9-4-13-34(46)2)47-28-27-42-41-26-24-39(32-51(41)56-50-21-11-17-43(47)52(42)50)54(37-23-22-35-14-5-6-15-36(35)30-37)38-25-29-49-44(31-38)40-16-7-10-20-48(40)55-49/h3-32H,1-2H3
InChIKeySKANSNDTQUMYGQ-UHFFFAOYSA-N
MW717.68 g/mol
LogP12.27
Rot. Bonds6

About 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

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 (PubChem CID 140727282) has the molecular formula C52H36BNO2 and a molecular weight of 717.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-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
PubChem CID140727282
Molecular FormulaC52H36BNO2
Molecular Weight717.68 g/mol
Exact Mass717.28
IUPAC Name14-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
SMILESCc1ccccc1B(c1ccccc1C)c1ccc2c3c(cccc13)Oc1cc(N(c3ccc4ccccc4c3)c3ccc4oc5ccccc5c4c3)ccc1-2
InChIInChI=1S/C52H36BNO2/c1-33-12-3-8-18-45(33)53(46-19-9-4-13-34(46)2)47-28-27-42-41-26-24-39(32-51(41)56-50-21-11-17-43(47)52(42)50)54(37-23-22-35-14-5-6-15-36(35)30-37)38-25-29-49-44(31-38)40-16-7-10-20-48(40)55-49/h3-32H,1-2H3
InChIKeySKANSNDTQUMYGQ-UHFFFAOYSA-N
XLogP12.27
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.68
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
16-N-dibenzofuran-2-yl-16-N-naphthalen-2-yl-5-N,5-N-diphenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,20(24),21-decaene-5,16-diamine
CID 118030252
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-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
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
N-dibenzofuran-2-yl-N-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)-9-phenylcarbazol-2-amine
CID 121357340
N-dibenzofuran-2-yl-10-dibenzofuran-3-yl-N-naphthalen-2-ylphenoxazin-3-amine
CID 164811782
4-N-dibenzofuran-2-yl-1-N-dibenzothiophen-2-yl-2-methyl-1-N,4-N-dinaphthalen-2-ylbenzene-1,4-diamine
CID 134471600
N-dibenzofuran-2-yl-N-(4-naphthalen-2-ylphenyl)dibenzofuran-2-amine
CID 121325434
6-N,17-N-di(dibenzofuran-2-yl)-6-N,17-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine
CID 166032207
4-[dibenzofuran-4-yl-(2,6-dimethylphenyl)boranyl]-N-phenanthren-9-yl-N-(2,4,6-trimethylphenyl)-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 140722185
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-naphthalen-2-yl-N-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-amine
CID 170182999

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1B(c1ccccc1C)c1ccc2c3c(cccc13)Oc1cc(N(c3ccc4ccccc4c3)c3ccc4oc5ccccc5c4c3)ccc1-2.
What is the InChIKey of 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?
The InChIKey is SKANSNDTQUMYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36BNO2/c1-33-12-3-8-18-45(33)53(46-19-9-4-13-34(46)2)47-28-27-42-41-26-24-39(32-51(41)56-50-21-11-17-43(47)52(42)50)54(37-23-22-35-14-5-6-15-36(35)30-37)38-25-29-49-44(31-38)40-16-7-10-20-48(40)55-49/h3-32H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 717.68 g/mol, XLogP of 12.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140727282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).