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

C62H44BN3 — CID 171764834

IUPAC14-(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
SMILESCc1cc2c3c(c1)N(c1ccccc1)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1ccccc1N2c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2
InChIInChI=1S/C62H44BN3/c1-43-39-59-61-60(40-43)66(49-35-37-52-51-31-17-18-32-53(51)62(54(52)41-49,44-21-7-2-8-22-44)45-23-9-3-10-24-45)57-34-20-19-33-55(57)63(61)56-38-36-50(42-58(56)65(59)48-29-15-6-16-30-48)64(46-25-11-4-12-26-46)47-27-13-5-14-28-47/h2-42H,1H3
InChIKeySBAYPQDIQXLTRO-UHFFFAOYSA-N
MW841.87 g/mol
LogP13.91
Rot. Bonds7

About 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

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 (PubChem CID 171764834) has the molecular formula C62H44BN3 and a molecular weight of 841.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-(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
PubChem CID171764834
Molecular FormulaC62H44BN3
Molecular Weight841.87 g/mol
Exact Mass841.36
IUPAC Name14-(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
SMILESCc1cc2c3c(c1)N(c1ccccc1)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1ccccc1N2c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2
InChIInChI=1S/C62H44BN3/c1-43-39-59-61-60(40-43)66(49-35-37-52-51-31-17-18-32-53(51)62(54(52)41-49,44-21-7-2-8-22-44)45-23-9-3-10-24-45)57-34-20-19-33-55(57)63(61)56-38-36-50(42-58(56)65(59)48-29-15-6-16-30-48)64(46-25-11-4-12-26-46)47-27-13-5-14-28-47/h2-42H,1H3
InChIKeySBAYPQDIQXLTRO-UHFFFAOYSA-N
XLogP13.91
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.87
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-11-methyl-N-(2-methylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine
CID 171764837
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
18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N,N-diphenyl-11-trimethylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine
CID 171764771
11,18-ditert-butyl-8-(7-tert-butyl-9,9-diphenylfluoren-2-yl)-14-(4-tert-butylphenyl)-N,N-diphenyl-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-5-amine
CID 171764582
18,25-dimethyl-21-(4-methylphenyl)-N,N,15-triphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine
CID 176862659
11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N-phenyl-N-(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine
CID 171764734
11-tert-butyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-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-5-amine
CID 164715447
18-tert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-8-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine
CID 171764706
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-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]-14-[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-N,N-diphenyl-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-5-amine
CID 171764875
4-[4,18-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(20),16,18-nonaen-8-yl]-N,N-diphenylaniline
CID 165103154

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2c3c(c1)N(c1ccccc1)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1ccccc1N2c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2.
What is the InChIKey of 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?
The InChIKey is SBAYPQDIQXLTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44BN3/c1-43-39-59-61-60(40-43)66(49-35-37-52-51-31-17-18-32-53(51)62(54(52)41-49,44-21-7-2-8-22-44)45-23-9-3-10-24-45)57-34-20-19-33-55(57)63(61)56-38-36-50(42-58(56)65(59)48-29-15-6-16-30-48)64(46-25-11-4-12-26-46)47-27-13-5-14-28-47/h2-42H,1H3.
What are the key properties of 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?
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 has a molecular weight of 841.87 g/mol, XLogP of 13.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171764834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).