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

C57H42BNO — CID 140727265

IUPACN-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
SMILESCc1cc(C)c(B(c2ccccc2)c2ccc3c4c(cccc24)Oc2cc(N(c4ccc5c(ccc6ccccc65)c4)c4ccccc4-c4ccccc4)ccc2-3)c(C)c1
InChIInChI=1S/C57H42BNO/c1-37-33-38(2)57(39(3)34-37)58(43-18-8-5-9-19-43)52-32-31-50-49-30-28-45(36-55(49)60-54-24-14-22-51(52)56(50)54)59(53-23-13-12-21-48(53)40-15-6-4-7-16-40)44-27-29-47-42(35-44)26-25-41-17-10-11-20-46(41)47/h4-36H,1-3H3
InChIKeyPRUUDKAVDFYWAO-UHFFFAOYSA-N
MW767.78 g/mol
LogP13.50
Rot. Bonds7

About 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

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 (PubChem CID 140727265) has the molecular formula C57H42BNO and a molecular weight of 767.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID140727265
Molecular FormulaC57H42BNO
Molecular Weight767.78 g/mol
Exact Mass767.34
IUPAC NameN-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
SMILESCc1cc(C)c(B(c2ccccc2)c2ccc3c4c(cccc24)Oc2cc(N(c4ccc5c(ccc6ccccc65)c4)c4ccccc4-c4ccccc4)ccc2-3)c(C)c1
InChIInChI=1S/C57H42BNO/c1-37-33-38(2)57(39(3)34-37)58(43-18-8-5-9-19-43)52-32-31-50-49-30-28-45(36-55(49)60-54-24-14-22-51(52)56(50)54)59(53-23-13-12-21-48(53)40-15-6-4-7-16-40)44-27-29-47-42(35-44)26-25-41-17-10-11-20-46(41)47/h4-36H,1-3H3
InChIKeyPRUUDKAVDFYWAO-UHFFFAOYSA-N
XLogP13.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.78
LogP ≤ 513.50
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 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 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
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
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
14-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzofuran-4-yl-N-(2-fluoro-4,6-diphenylphenyl)-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(2,4,6-trimethylphenyl)boranyl-N-(2-fluoro-4,6-diphenylphenyl)-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;14-bis(2,4,6-trimethylphenyl)boranyl-N-(2-fluoro-4,6-diphenylphenyl)-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 162181814
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
4-bis(2,4,6-trimethylphenyl)boranyl-N-(9,9-dimethylfluoren-1-yl)-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 140722138
6-bis(2,4,6-trimethylphenyl)boranyl-N-phenanthren-2-yl-N-(2,4,6-trimethylphenyl)pyren-1-amine
CID 140727737
N-[6-[dibenzofuran-4-yl-(2,4,6-trimethylphenyl)boranyl]pyren-1-yl]-N-(2-phenylphenyl)dibenzofuran-3-amine
CID 140727711
N-[6-bis(2,4,6-trimethylphenyl)boranylpyren-1-yl]-N-(2-phenylphenyl)dibenzothiophen-4-amine
CID 140727714
N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-phenylnaphthalen-2-yl)-N,6-bis(2-phenylphenyl)-1,3,5-triazin-2-amine
CID 177074298
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(B(c2ccccc2)c2ccc3c4c(cccc24)Oc2cc(N(c4ccc5c(ccc6ccccc65)c4)c4ccccc4-c4ccccc4)ccc2-3)c(C)c1.
What is the InChIKey of 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?
The InChIKey is PRUUDKAVDFYWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42BNO/c1-37-33-38(2)57(39(3)34-37)58(43-18-8-5-9-19-43)52-32-31-50-49-30-28-45(36-55(49)60-54-24-14-22-51(52)56(50)54)59(53-23-13-12-21-48(53)40-15-6-4-7-16-40)44-27-29-47-42(35-44)26-25-41-17-10-11-20-46(41)47/h4-36H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 767.78 g/mol, XLogP of 13.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140727265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).