[4-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]-phenylmethanone

C55H36BNO3Si — CID 163869263

IUPAC[4-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(-c2cc3c4c(c2)Oc2cc(N5c6ccccc6[Si](c6ccccc6)(c6ccccc6)c6ccccc65)ccc2B4c2ccccc2O3)cc1
InChIInChI=1S/C55H36BNO3Si/c58-55(38-16-4-1-5-17-38)39-30-28-37(29-31-39)40-34-50-54-51(35-40)60-49-36-41(32-33-45(49)56(54)44-22-10-13-25-48(44)59-50)57-46-23-11-14-26-52(46)61(42-18-6-2-7-19-42,43-20-8-3-9-21-43)53-27-15-12-24-47(53)57/h1-36H
InChIKeyHXOSZBUKWCWABR-UHFFFAOYSA-N
MW797.80 g/mol
LogP8.47
Rot. Bonds6

About [4-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]-phenylmethanone

[4-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]-phenylmethanone (PubChem CID 163869263) has the molecular formula C55H36BNO3Si and a molecular weight of 797.80 g/mol. Its IUPAC name is [4-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]-phenylmethanone
PubChem CID163869263
Molecular FormulaC55H36BNO3Si
Molecular Weight797.80 g/mol
Exact Mass797.26
IUPAC Name[4-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(-c2cc3c4c(c2)Oc2cc(N5c6ccccc6[Si](c6ccccc6)(c6ccccc6)c6ccccc65)ccc2B4c2ccccc2O3)cc1
InChIInChI=1S/C55H36BNO3Si/c58-55(38-16-4-1-5-17-38)39-30-28-37(29-31-39)40-34-50-54-51(35-40)60-49-36-41(32-33-45(49)56(54)44-22-10-13-25-48(44)59-50)57-46-23-11-14-26-52(46)61(42-18-6-2-7-19-42,43-20-8-3-9-21-43)53-27-15-12-24-47(53)57/h1-36H
InChIKeyHXOSZBUKWCWABR-UHFFFAOYSA-N
XLogP8.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.80
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]-phenylmethanone?
The IUPAC name of [4-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]-phenylmethanone (CID 163869263) is [4-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]-phenylmethanone?
The canonical SMILES for [4-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(-c2cc3c4c(c2)Oc2cc(N5c6ccccc6[Si](c6ccccc6)(c6ccccc6)c6ccccc65)ccc2B4c2ccccc2O3)cc1.
What is the InChIKey of [4-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]-phenylmethanone?
The InChIKey is HXOSZBUKWCWABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36BNO3Si/c58-55(38-16-4-1-5-17-38)39-30-28-37(29-31-39)40-34-50-54-51(35-40)60-49-36-41(32-33-45(49)56(54)44-22-10-13-25-48(44)59-50)57-46-23-11-14-26-52(46)61(42-18-6-2-7-19-42,43-20-8-3-9-21-43)53-27-15-12-24-47(53)57/h1-36H.
What are the key properties of [4-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]-phenylmethanone?
[4-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]-phenylmethanone has a molecular weight of 797.80 g/mol, XLogP of 8.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]phenyl]-phenylmethanone is sourced from PubChem (CID 163869263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).