5-[10-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)tetraphenylen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline

C67H53N3Si — CID 153440629

IUPAC5-[10-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)tetraphenylen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline
SMILESCC[Si]1(CC)c2ccccc2N(c2ccc3c(c2)-c2ccccc2-c2ccc(N4c5ccccc5C(C)(C)c5cc6c7ccccc7n(-c7ccccc7)c6cc54)cc2-c2ccccc2-3)c2ccccc21
InChIInChI=1S/C67H53N3Si/c1-5-71(6-2)65-34-20-18-32-61(65)70(62-33-19-21-35-66(62)71)46-37-39-52-47-24-10-12-26-49(47)54-40-45(36-38-51(54)48-25-11-13-27-50(48)55(52)41-46)69-60-31-17-15-29-57(60)67(3,4)58-42-56-53-28-14-16-30-59(53)68(63(56)43-64(58)69)44-22-8-7-9-23-44/h7-43H,5-6H2,1-4H3/b51-48-,52-47-,54-49-,55-50-
InChIKeyAHMOOLXOQXOEFN-OLYCHMNBSA-N
MW928.27 g/mol
LogP17.26
Rot. Bonds5

About 5-[10-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)tetraphenylen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline

5-[10-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)tetraphenylen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline (PubChem CID 153440629) has the molecular formula C67H53N3Si and a molecular weight of 928.27 g/mol. Its IUPAC name is 5-[10-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)tetraphenylen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline.

Molecular Properties

Compound Name5-[10-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)tetraphenylen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline
PubChem CID153440629
Molecular FormulaC67H53N3Si
Molecular Weight928.27 g/mol
Exact Mass927.40
IUPAC Name5-[10-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)tetraphenylen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline
SMILESCC[Si]1(CC)c2ccccc2N(c2ccc3c(c2)-c2ccccc2-c2ccc(N4c5ccccc5C(C)(C)c5cc6c7ccccc7n(-c7ccccc7)c6cc54)cc2-c2ccccc2-3)c2ccccc21
InChIInChI=1S/C67H53N3Si/c1-5-71(6-2)65-34-20-18-32-61(65)70(62-33-19-21-35-66(62)71)46-37-39-52-47-24-10-12-26-49(47)54-40-45(36-38-51(54)48-25-11-13-27-50(48)55(52)41-46)69-60-31-17-15-29-57(60)67(3,4)58-42-56-53-28-14-16-30-59(53)68(63(56)43-64(58)69)44-22-8-7-9-23-44/h7-43H,5-6H2,1-4H3/b51-48-,52-47-,54-49-,55-50-
InChIKeyAHMOOLXOQXOEFN-OLYCHMNBSA-N
XLogP17.26
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.27
LogP ≤ 517.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[10-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)tetraphenylen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline with MolForge

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Related Compounds

5-[6-(11,11-dimethyl-25-phenyl-4,25-diazahexacyclo[12.11.0.03,12.05,10.015,24.016,21]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaen-4-yl)naphthalen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline
CID 153440610
17-carbazol-9-yl-30,30-dimethyl-23-phenyl-23-azaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2,4,6,8,10,12,14(19),15,17,20,22(31),24,26,28-pentadecaene
CID 134428385
10,10,21,21-tetramethyl-14-(9-phenylcarbazol-3-yl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 130450658
10-phenyl-14-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]
CID 177278031
10,10-dimethyl-14-[6-phenoxazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;5-[7-(22,22-dimethyl-33-phenyl-29,33-diazaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaen-29-yl)triphenylen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline
CID 159427046
10-phenyl-14-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene]
CID 177278342
14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 66805066
29-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene
CID 140926861
10-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-(9-phenylcarbazol-3-yl)acridine
CID 146511336
2-carbazol-9-yl-10-[7-(2-carbazol-9-yl-9,9-dimethylacridin-10-yl)triphenylen-2-yl]-9,9-dimethylacridine
CID 144799051
14-[4-(9,9-dimethylacridin-10-yl)phenyl]-10-phenylspiro[10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,7'-3,11-dioxatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]
CID 138577506
9-[4-(9,9-dimethylacridin-10-yl)phenyl]-1-phenylpyrrolo[2,3-b]carbazole
CID 118315064

Frequently Asked Questions

What is the IUPAC name of 5-[10-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)tetraphenylen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline?
The IUPAC name of 5-[10-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)tetraphenylen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline (CID 153440629) is 5-[10-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)tetraphenylen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline.
What is the SMILES notation for 5-[10-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)tetraphenylen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline?
The canonical SMILES for 5-[10-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)tetraphenylen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline is CC[Si]1(CC)c2ccccc2N(c2ccc3c(c2)-c2ccccc2-c2ccc(N4c5ccccc5C(C)(C)c5cc6c7ccccc7n(-c7ccccc7)c6cc54)cc2-c2ccccc2-3)c2ccccc21.
What is the InChIKey of 5-[10-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)tetraphenylen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline?
The InChIKey is AHMOOLXOQXOEFN-OLYCHMNBSA-N. The full InChI is InChI=1S/C67H53N3Si/c1-5-71(6-2)65-34-20-18-32-61(65)70(62-33-19-21-35-66(62)71)46-37-39-52-47-24-10-12-26-49(47)54-40-45(36-38-51(54)48-25-11-13-27-50(48)55(52)41-46)69-60-31-17-15-29-57(60)67(3,4)58-42-56-53-28-14-16-30-59(53)68(63(56)43-64(58)69)44-22-8-7-9-23-44/h7-43H,5-6H2,1-4H3/b51-48-,52-47-,54-49-,55-50-.
What are the key properties of 5-[10-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)tetraphenylen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline?
5-[10-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)tetraphenylen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline has a molecular weight of 928.27 g/mol, XLogP of 17.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)tetraphenylen-2-yl]-10,10-diethylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 153440629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).