2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl]-9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene

C63H42BN4OSSi- — CID 163788377

About 2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl]-9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene

2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl]-9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene (PubChem CID 163788377) has the molecular formula C63H42BN4OSSi- and a molecular weight of 942.02 g/mol. Its IUPAC name is 2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl]-9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene.

Molecular Properties

• Compound Name: 2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl]-9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene
• PubChem CID: 163788377
• Molecular Formula: C63H42BN4OSSi-
• Molecular Weight: 942.02 g/mol
• Exact Mass: 941.29
• IUPAC Name: 2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl]-9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)Oc4cc(N6c7ccccc7[SiH-](c7ccccc7)(c7ccccc7)c7ccccc76)cc6c4B5c4ccccc4S6)cc3)n2)cc1
• InChI: InChI=1S/C63H42BN4OSSi/c1-5-19-43(20-6-1)61-65-62(44-21-7-2-8-22-44)67-63(66-61)45-35-33-42(34-36-45)46-37-38-50-54(39-46)69-55-40-47(41-57-60(55)64(50)51-27-13-16-30-56(51)70-57)68-52-28-14-17-31-58(52)71(48-23-9-3-10-24-48,49-25-11-4-12-26-49)59-32-18-15-29-53(59)68/h1-41,71H/q-1
• InChIKey: MUNNJVDVUCDEEJ-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 51.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.02
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl]-9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene?

The IUPAC name of 2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl]-9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene (CID 163788377) is 2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl]-9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene.

What is the SMILES notation for 2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl]-9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene?

The canonical SMILES for 2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl]-9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)Oc4cc(N6c7ccccc7[SiH-](c7ccccc7)(c7ccccc7)c7ccccc76)cc6c4B5c4ccccc4S6)cc3)n2)cc1.

What is the InChIKey of 2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl]-9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene?

The InChIKey is MUNNJVDVUCDEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42BN4OSSi/c1-5-19-43(20-6-1)61-65-62(44-21-7-2-8-22-44)67-63(66-61)45-35-33-42(34-36-45)46-37-38-50-54(39-46)69-55-40-47(41-57-60(55)64(50)51-27-13-16-30-56(51)70-57)68-52-28-14-17-31-58(52)71(48-23-9-3-10-24-48,49-25-11-4-12-26-49)59-32-18-15-29-53(59)68/h1-41,71H/q-1.

What are the key properties of 2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl]-9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene?

2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl]-9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene has a molecular weight of 942.02 g/mol, XLogP of 10.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl]-9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene is sourced from PubChem (CID 163788377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).