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

C73H49BN4 — CID 171764875

IUPAC8-[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
SMILES[2H]c1c([2H])c([2H])c(-n2c3ccccc3c3cc(N4c5ccccc5B5c6ccc(N(c7ccccc7)c7ccccc7)cc6N(c6ccc7c(c6)C(c6c([2H])c([2H])c([2H])c([2H])c6[2H])(c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6ccccc6-7)c6cccc4c65)ccc32)c([2H])c1[2H]
InChIInChI=1S/C73H49BN4/c1-6-23-50(24-7-1)73(51-25-8-2-9-26-51)62-35-18-16-33-58(62)59-44-41-56(48-63(59)73)78-70-40-22-39-69-72(70)74(65-45-42-57(49-71(65)78)75(52-27-10-3-11-28-52)53-29-12-4-13-30-53)64-36-19-21-38-68(64)77(69)55-43-46-67-61(47-55)60-34-17-20-37-66(60)76(67)54-31-14-5-15-32-54/h1-49H/i1D,2D,5D,6D,7D,8D,9D,14D,15D,23D,24D,25D,26D,31D,32D
InChIKeyPPKUMOOWHHSLLF-ZDZQYZSSSA-N
MW1008.13 g/mol
LogP16.70
Rot. Bonds8

About 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

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 (PubChem CID 171764875) has the molecular formula C73H49BN4 and a molecular weight of 1008.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID171764875
Molecular FormulaC73H49BN4
Molecular Weight1008.13 g/mol
Exact Mass1007.50
IUPAC Name8-[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
SMILES[2H]c1c([2H])c([2H])c(-n2c3ccccc3c3cc(N4c5ccccc5B5c6ccc(N(c7ccccc7)c7ccccc7)cc6N(c6ccc7c(c6)C(c6c([2H])c([2H])c([2H])c([2H])c6[2H])(c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6ccccc6-7)c6cccc4c65)ccc32)c([2H])c1[2H]
InChIInChI=1S/C73H49BN4/c1-6-23-50(24-7-1)73(51-25-8-2-9-26-51)62-35-18-16-33-58(62)59-44-41-56(48-63(59)73)78-70-40-22-39-69-72(70)74(65-45-42-57(49-71(65)78)75(52-27-10-3-11-28-52)53-29-12-4-13-30-53)64-36-19-21-38-68(64)77(69)55-43-46-67-61(47-55)60-34-17-20-37-66(60)76(67)54-31-14-5-15-32-54/h1-49H/i1D,2D,5D,6D,7D,8D,9D,14D,15D,23D,24D,25D,26D,31D,32D
InChIKeyPPKUMOOWHHSLLF-ZDZQYZSSSA-N
XLogP16.70
TPSA14.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.13
LogP ≤ 516.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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
N,8,14-triphenyl-N-(9-phenylcarbazol-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 140856051
14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-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 167515905
8-dibenzofuran-2-yl-N,N-diphenyl-14-(9,9'-spirobi[fluorene]-4-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-5-amine
CID 175623923
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
9,9-dimethyl-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-2-amine;N,N,21,31-tetraphenyl-1,7,21,31-tetraza-14,26,38-triboratridecacyclo[28.14.2.222,25.12,26.07,24.08,13.014,23.015,20.027,45.032,37.038,46.039,44.06,47]nonatetraconta-2(47),3,5,8,10,12,15,17,19,22,24,27(45),28,30(46),32,34,36,39,41,43,48-henicosaen-4-amine;1,15,29-triaza-8,22,36-triboratridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37,39,41,43,45,47-henicosaene
CID 163594381
15,21-bis(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,5,5-tetraphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-18-amine
CID 169076736
N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9-phenyl-9-(9-phenylcarbazol-3-yl)-N-(4-phenylphenyl)fluoren-2-amine
CID 122593289
18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 171764574
2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-2-N-(9-phenylcarbazol-4-yl)-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791410
2'-carbazol-9-yl-N,N-diphenyl-9,9'-spirobi[fluorene]-3-amine
CID 121423941
11-tert-butyl-14-(9,9-dimethylfluoren-1-yl)-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine
CID 167515990

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-n2c3ccccc3c3cc(N4c5ccccc5B5c6ccc(N(c7ccccc7)c7ccccc7)cc6N(c6ccc7c(c6)C(c6c([2H])c([2H])c([2H])c([2H])c6[2H])(c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6ccccc6-7)c6cccc4c65)ccc32)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is PPKUMOOWHHSLLF-ZDZQYZSSSA-N. The full InChI is InChI=1S/C73H49BN4/c1-6-23-50(24-7-1)73(51-25-8-2-9-26-51)62-35-18-16-33-58(62)59-44-41-56(48-63(59)73)78-70-40-22-39-69-72(70)74(65-45-42-57(49-71(65)78)75(52-27-10-3-11-28-52)53-29-12-4-13-30-53)64-36-19-21-38-68(64)77(69)55-43-46-67-61(47-55)60-34-17-20-37-66(60)76(67)54-31-14-5-15-32-54/h1-49H/i1D,2D,5D,6D,7D,8D,9D,14D,15D,23D,24D,25D,26D,31D,32D.
What are the key properties of 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?
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 has a molecular weight of 1008.13 g/mol, XLogP of 16.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171764875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).