5,17-dimethyl-8,14-bis(3-methylphenyl)-N,N,22,22-tetraphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine

C59H46BN3 — CID 163479291

IUPAC5,17-dimethyl-8,14-bis(3-methylphenyl)-N,N,22,22-tetraphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
SMILESCc1cccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B3c5c2cc(C)cc5C(c2ccccc2)(c2ccccc2)c2cc(C)cc(c23)N4c2cccc(C)c2)c1
InChIInChI=1S/C59H46BN3/c1-39-19-17-29-47(31-39)62-52-35-41(3)33-50-56(52)60-57-51(59(50,43-21-9-5-10-22-43)44-23-11-6-12-24-44)34-42(4)36-53(57)63(48-30-18-20-40(2)32-48)55-38-49(37-54(62)58(55)60)61(45-25-13-7-14-26-45)46-27-15-8-16-28-46/h5-38H,1-4H3
InChIKeyCDDFCCYSFOSNPM-UHFFFAOYSA-N
MW807.85 g/mol
LogP13.17
Rot. Bonds7

About 5,17-dimethyl-8,14-bis(3-methylphenyl)-N,N,22,22-tetraphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine

5,17-dimethyl-8,14-bis(3-methylphenyl)-N,N,22,22-tetraphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine (PubChem CID 163479291) has the molecular formula C59H46BN3 and a molecular weight of 807.85 g/mol. Its IUPAC name is 5,17-dimethyl-8,14-bis(3-methylphenyl)-N,N,22,22-tetraphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine.

Molecular Properties

Compound Name5,17-dimethyl-8,14-bis(3-methylphenyl)-N,N,22,22-tetraphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
PubChem CID163479291
Molecular FormulaC59H46BN3
Molecular Weight807.85 g/mol
Exact Mass807.38
IUPAC Name5,17-dimethyl-8,14-bis(3-methylphenyl)-N,N,22,22-tetraphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
SMILESCc1cccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B3c5c2cc(C)cc5C(c2ccccc2)(c2ccccc2)c2cc(C)cc(c23)N4c2cccc(C)c2)c1
InChIInChI=1S/C59H46BN3/c1-39-19-17-29-47(31-39)62-52-35-41(3)33-50-56(52)60-57-51(59(50,43-21-9-5-10-22-43)44-23-11-6-12-24-44)34-42(4)36-53(57)63(48-30-18-20-40(2)32-48)55-38-49(37-54(62)58(55)60)61(45-25-13-7-14-26-45)46-27-15-8-16-28-46/h5-38H,1-4H3
InChIKeyCDDFCCYSFOSNPM-UHFFFAOYSA-N
XLogP13.17
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.85
LogP ≤ 513.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,17-dimethyl-8,14-bis(3-methylphenyl)-N,N,22,22-tetraphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine with MolForge

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Related Compounds

14-(9,9-diphenylfluoren-2-yl)-11-methyl-N,N,8-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine
CID 171764834
5,11,17,22-tetramethyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 159895528
5,17,22-trimethyl-N,N,8,14,22-pentakis-phenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 159223830
11-tert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,17-dimethyl-N,N,8,14-tetrakis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 164958040
3-methyl-5-[5-methyl-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-8-yl]-N,N-diphenylaniline
CID 165062277
8,14-bis(3,5-dimethylphenyl)-N,N,5,17-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 153453390
18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15-pentamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine
CID 166497650
5,5,12,12,26,26,33,33-octamethyl-N,N-diphenyl-16,22-bis(9,9,10,10-tetramethylanthracen-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine
CID 166497659
N,N,3,8,14,19-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 160636400
8,8,12,16,16-pentamethyl-4-N,4-N,20-N,20-N,7,17-hexakis-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),10,12,14(23),18(24),19,21-nonaene-4,20-diamine
CID 171418500
4-[4,11-dimethyl-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-yl]-N,N-diphenylaniline
CID 165080959
3,8,11-trimethyl-N,N-bis(3-methylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaen-24-amine
CID 166014916

Frequently Asked Questions

What is the IUPAC name of 5,17-dimethyl-8,14-bis(3-methylphenyl)-N,N,22,22-tetraphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The IUPAC name of 5,17-dimethyl-8,14-bis(3-methylphenyl)-N,N,22,22-tetraphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine (CID 163479291) is 5,17-dimethyl-8,14-bis(3-methylphenyl)-N,N,22,22-tetraphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine.
What is the SMILES notation for 5,17-dimethyl-8,14-bis(3-methylphenyl)-N,N,22,22-tetraphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The canonical SMILES for 5,17-dimethyl-8,14-bis(3-methylphenyl)-N,N,22,22-tetraphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine is Cc1cccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B3c5c2cc(C)cc5C(c2ccccc2)(c2ccccc2)c2cc(C)cc(c23)N4c2cccc(C)c2)c1.
What is the InChIKey of 5,17-dimethyl-8,14-bis(3-methylphenyl)-N,N,22,22-tetraphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The InChIKey is CDDFCCYSFOSNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46BN3/c1-39-19-17-29-47(31-39)62-52-35-41(3)33-50-56(52)60-57-51(59(50,43-21-9-5-10-22-43)44-23-11-6-12-24-44)34-42(4)36-53(57)63(48-30-18-20-40(2)32-48)55-38-49(37-54(62)58(55)60)61(45-25-13-7-14-26-45)46-27-15-8-16-28-46/h5-38H,1-4H3.
What are the key properties of 5,17-dimethyl-8,14-bis(3-methylphenyl)-N,N,22,22-tetraphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
5,17-dimethyl-8,14-bis(3-methylphenyl)-N,N,22,22-tetraphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine has a molecular weight of 807.85 g/mol, XLogP of 13.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-dimethyl-8,14-bis(3-methylphenyl)-N,N,22,22-tetraphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine is sourced from PubChem (CID 163479291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).