[4-[5-(9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-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

C55H37BNO3Si- — CID 163458765

About [4-[5-(9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-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-(9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-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 163458765) has the molecular formula C55H37BNO3Si- and a molecular weight of 798.80 g/mol. Its IUPAC name is [4-[5-(9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-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-(9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-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: 163458765
• Molecular Formula: C55H37BNO3Si-
• Molecular Weight: 798.80 g/mol
• Exact Mass: 798.26
• IUPAC Name: [4-[5-(9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-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
• SMILES: O=C(c1ccccc1)c1ccc(-c2cc3c4c(c2)Oc2cc(N5c6ccccc6[SiH-](c6ccccc6)(c6ccccc6)c6ccccc65)ccc2B4c2ccccc2O3)cc1
• InChI: InChI=1S/C55H37BNO3Si/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/h1-36,61H/q-1
• InChIKey: BMTQQDJADLUUGY-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.80
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-(9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-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-(9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-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 163458765) is [4-[5-(9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-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-(9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-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-(9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-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[SiH-](c6ccccc6)(c6ccccc6)c6ccccc65)ccc2B4c2ccccc2O3)cc1.

What is the InChIKey of [4-[5-(9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-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 BMTQQDJADLUUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37BNO3Si/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/h1-36,61H/q-1.

What are the key properties of [4-[5-(9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-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-(9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-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 798.80 g/mol, XLogP of 8.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-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 163458765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).