1-tert-butyl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C94H99N5Si — CID 176590202

About 1-tert-butyl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

1-tert-butyl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 176590202) has the molecular formula C94H99N5Si and a molecular weight of 1326.95 g/mol. Its IUPAC name is 1-tert-butyl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 1-tert-butyl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 176590202
• Molecular Formula: C94H99N5Si
• Molecular Weight: 1326.95 g/mol
• Exact Mass: 1325.77
• IUPAC Name: 1-tert-butyl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccccc1)c1cc(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)ccc1[Si]3(C(C)(C)C)c1ccc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)cc1N2c1ccccc1
• InChI: InChI=1S/C94H99N5Si/c1-88(2,3)58-36-44-75-73(48-58)74-49-59(89(4,5)6)37-45-76(74)99(75)68-56-83-87-84(57-68)96(65-30-26-23-27-31-65)82-55-67(98-79-52-62(92(13,14)15)34-42-71(79)72-43-35-63(53-80(72)98)93(16,17)18)39-47-86(82)100(87,94(19,20)21)85-46-38-66(54-81(85)95(83)64-28-24-22-25-29-64)97-77-50-60(90(7,8)9)32-40-69(77)70-41-33-61(51-78(70)97)91(10,11)12/h22-57H,1-21H3
• InChIKey: OSOBZEHGFSQALN-UHFFFAOYSA-N
• XLogP: 24.60
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1326.95
LogP ≤ 5	24.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 1-tert-butyl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 176590202) is 1-tert-butyl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 1-tert-butyl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 1-tert-butyl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccccc1)c1cc(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)ccc1[Si]3(C(C)(C)C)c1ccc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)cc1N2c1ccccc1.

What is the InChIKey of 1-tert-butyl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is OSOBZEHGFSQALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H99N5Si/c1-88(2,3)58-36-44-75-73(48-58)74-49-59(89(4,5)6)37-45-76(74)99(75)68-56-83-87-84(57-68)96(65-30-26-23-27-31-65)82-55-67(98-79-52-62(92(13,14)15)34-42-71(79)72-43-35-63(53-80(72)98)93(16,17)18)39-47-86(82)100(87,94(19,20)21)85-46-38-66(54-81(85)95(83)64-28-24-22-25-29-64)97-77-50-60(90(7,8)9)32-40-69(77)70-41-33-61(51-78(70)97)91(10,11)12/h22-57H,1-21H3.

What are the key properties of 1-tert-butyl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

1-tert-butyl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1326.95 g/mol, XLogP of 24.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 176590202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).