11-(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(20),16,18-nonaene-5,17-dicarbonitrile

C44H27BN3O2Si- — CID 163863791

About 11-(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(20),16,18-nonaene-5,17-dicarbonitrile

11-(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(20),16,18-nonaene-5,17-dicarbonitrile (PubChem CID 163863791) has the molecular formula C44H27BN3O2Si- and a molecular weight of 668.62 g/mol. Its IUPAC name is 11-(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(20),16,18-nonaene-5,17-dicarbonitrile.

Molecular Properties

• Compound Name: 11-(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(20),16,18-nonaene-5,17-dicarbonitrile
• PubChem CID: 163863791
• Molecular Formula: C44H27BN3O2Si-
• Molecular Weight: 668.62 g/mol
• Exact Mass: 668.20
• IUPAC Name: 11-(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(20),16,18-nonaene-5,17-dicarbonitrile
• SMILES: N#Cc1ccc2c(c1)Oc1cc(N3c4ccccc4[SiH-](c4ccccc4)(c4ccccc4)c4ccccc43)cc3c1B2c1ccc(C#N)cc1O3
• InChI: InChI=1S/C44H27BN3O2Si/c46-27-29-19-21-34-38(23-29)49-40-25-31(26-41-44(40)45(34)35-22-20-30(28-47)24-39(35)50-41)48-36-15-7-9-17-42(36)51(32-11-3-1-4-12-32,33-13-5-2-6-14-33)43-18-10-8-16-37(43)48/h1-26,51H/q-1
• InChIKey: PEVNQBLWMTYSKN-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 69.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.62
LogP ≤ 5	5.05
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 11-(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(20),16,18-nonaene-5,17-dicarbonitrile?

The IUPAC name of 11-(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(20),16,18-nonaene-5,17-dicarbonitrile (CID 163863791) is 11-(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(20),16,18-nonaene-5,17-dicarbonitrile.

What is the SMILES notation for 11-(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(20),16,18-nonaene-5,17-dicarbonitrile?

The canonical SMILES for 11-(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(20),16,18-nonaene-5,17-dicarbonitrile is N#Cc1ccc2c(c1)Oc1cc(N3c4ccccc4[SiH-](c4ccccc4)(c4ccccc4)c4ccccc43)cc3c1B2c1ccc(C#N)cc1O3.

What is the InChIKey of 11-(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(20),16,18-nonaene-5,17-dicarbonitrile?

The InChIKey is PEVNQBLWMTYSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27BN3O2Si/c46-27-29-19-21-34-38(23-29)49-40-25-31(26-41-44(40)45(34)35-22-20-30(28-47)24-39(35)50-41)48-36-15-7-9-17-42(36)51(32-11-3-1-4-12-32,33-13-5-2-6-14-33)43-18-10-8-16-37(43)48/h1-26,51H/q-1.

What are the key properties of 11-(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(20),16,18-nonaene-5,17-dicarbonitrile?

11-(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(20),16,18-nonaene-5,17-dicarbonitrile has a molecular weight of 668.62 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(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(20),16,18-nonaene-5,17-dicarbonitrile is sourced from PubChem (CID 163863791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).