1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl-[23-[1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl(diphenyl)silyl]-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl]-diphenylsilane

C96H64B3N3Si2 — CID 140834773

IUPAC1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl-[23-[1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl(diphenyl)silyl]-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl]-diphenylsilane
SMILESc1ccc([Si](c2ccccc2)(c2ccc3c(c2)-c2ccccc2N2B3c3ccccc3-c3ccccc32)c2ccc3c(c2)-c2ccccc2B2c4ccccc4-c4ccc([Si](c5ccccc5)(c5ccccc5)c5ccc6c(c5)-c5ccccc5N5B6c6ccccc6-c6ccccc65)cc4N23)cc1
InChIInChI=1S/C96H64B3N3Si2/c1-5-29-65(30-6-1)103(66-31-7-2-8-32-66,69-54-58-89-82(61-69)79-43-19-27-51-93(79)100-91-49-25-17-41-77(91)73-37-13-21-45-85(73)98(89)100)71-56-60-95-84(63-71)76-40-16-24-48-88(76)97-87-47-23-15-39-75(87)81-57-53-72(64-96(81)102(95)97)104(67-33-9-3-10-34-67,68-35-11-4-12-36-68)70-55-59-90-83(62-70)80-44-20-28-52-94(80)101-92-50-26-18-42-78(92)74-38-14-22-46-86(74)99(90)101/h1-64H
InChIKeyFALAOOAURLUOOH-UHFFFAOYSA-N
MW1348.20 g/mol
LogP13.16
Rot. Bonds8

About 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl-[23-[1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl(diphenyl)silyl]-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl]-diphenylsilane

1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl-[23-[1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl(diphenyl)silyl]-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl]-diphenylsilane (PubChem CID 140834773) has the molecular formula C96H64B3N3Si2 and a molecular weight of 1348.20 g/mol. Its IUPAC name is 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl-[23-[1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl(diphenyl)silyl]-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl]-diphenylsilane.

Molecular Properties

Compound Name1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl-[23-[1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl(diphenyl)silyl]-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl]-diphenylsilane
PubChem CID140834773
Molecular FormulaC96H64B3N3Si2
Molecular Weight1348.20 g/mol
Exact Mass1347.49
IUPAC Name1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl-[23-[1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl(diphenyl)silyl]-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl]-diphenylsilane
SMILESc1ccc([Si](c2ccccc2)(c2ccc3c(c2)-c2ccccc2N2B3c3ccccc3-c3ccccc32)c2ccc3c(c2)-c2ccccc2B2c4ccccc4-c4ccc([Si](c5ccccc5)(c5ccccc5)c5ccc6c(c5)-c5ccccc5N5B6c6ccccc6-c6ccccc65)cc4N23)cc1
InChIInChI=1S/C96H64B3N3Si2/c1-5-29-65(30-6-1)103(66-31-7-2-8-32-66,69-54-58-89-82(61-69)79-43-19-27-51-93(79)100-91-49-25-17-41-77(91)73-37-13-21-45-85(73)98(89)100)71-56-60-95-84(63-71)76-40-16-24-48-88(76)97-87-47-23-15-39-75(87)81-57-53-72(64-96(81)102(95)97)104(67-33-9-3-10-34-67,68-35-11-4-12-36-68)70-55-59-90-83(62-70)80-44-20-28-52-94(80)101-92-50-26-18-42-78(92)74-38-14-22-46-86(74)99(90)101/h1-64H
InChIKeyFALAOOAURLUOOH-UHFFFAOYSA-N
XLogP13.16
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001348.20
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl-[23-[1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl(diphenyl)silyl]-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl]-diphenylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl-[23-[1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl(diphenyl)silyl]-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl]-diphenylsilane?
The IUPAC name of 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl-[23-[1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl(diphenyl)silyl]-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl]-diphenylsilane (CID 140834773) is 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl-[23-[1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl(diphenyl)silyl]-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl]-diphenylsilane.
What is the SMILES notation for 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl-[23-[1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl(diphenyl)silyl]-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl]-diphenylsilane?
The canonical SMILES for 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl-[23-[1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl(diphenyl)silyl]-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl]-diphenylsilane is c1ccc([Si](c2ccccc2)(c2ccc3c(c2)-c2ccccc2N2B3c3ccccc3-c3ccccc32)c2ccc3c(c2)-c2ccccc2B2c4ccccc4-c4ccc([Si](c5ccccc5)(c5ccccc5)c5ccc6c(c5)-c5ccccc5N5B6c6ccccc6-c6ccccc65)cc4N23)cc1.
What is the InChIKey of 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl-[23-[1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl(diphenyl)silyl]-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl]-diphenylsilane?
The InChIKey is FALAOOAURLUOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H64B3N3Si2/c1-5-29-65(30-6-1)103(66-31-7-2-8-32-66,69-54-58-89-82(61-69)79-43-19-27-51-93(79)100-91-49-25-17-41-77(91)73-37-13-21-45-85(73)98(89)100)71-56-60-95-84(63-71)76-40-16-24-48-88(76)97-87-47-23-15-39-75(87)81-57-53-72(64-96(81)102(95)97)104(67-33-9-3-10-34-67,68-35-11-4-12-36-68)70-55-59-90-83(62-70)80-44-20-28-52-94(80)101-92-50-26-18-42-78(92)74-38-14-22-46-86(74)99(90)101/h1-64H.
What are the key properties of 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl-[23-[1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl(diphenyl)silyl]-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl]-diphenylsilane?
1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl-[23-[1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl(diphenyl)silyl]-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl]-diphenylsilane has a molecular weight of 1348.20 g/mol, XLogP of 13.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl-[23-[1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl(diphenyl)silyl]-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl]-diphenylsilane is sourced from PubChem (CID 140834773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).