1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,7,8-hexadeuterio-9-[3,5,6,10,12,15,16,17,18-nonadeuterio-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazol-2-yl]carbazole

C54H32BN3OS — CID 177104489

About 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,7,8-hexadeuterio-9-[3,5,6,10,12,15,16,17,18-nonadeuterio-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazol-2-yl]carbazole

1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,7,8-hexadeuterio-9-[3,5,6,10,12,15,16,17,18-nonadeuterio-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazol-2-yl]carbazole (PubChem CID 177104489) has the molecular formula C54H32BN3OS and a molecular weight of 812.94 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,7,8-hexadeuterio-9-[3,5,6,10,12,15,16,17,18-nonadeuterio-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazol-2-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,7,8-hexadeuterio-9-[3,5,6,10,12,15,16,17,18-nonadeuterio-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazol-2-yl]carbazole
• PubChem CID: 177104489
• Molecular Formula: C54H32BN3OS
• Molecular Weight: 812.94 g/mol
• Exact Mass: 812.43
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,7,8-hexadeuterio-9-[3,5,6,10,12,15,16,17,18-nonadeuterio-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazol-2-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])SB1c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c3Oc3c([2H])c(-n4c5cc(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c([2H])c([2H])c76)c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c-2c31
• InChI: InChI=1S/C54H32BN3OS/c1-7-19-45-36(13-1)37-14-2-8-20-46(37)56(45)33-26-28-51-44(30-33)55-54-43(42-18-6-12-24-53(42)60-55)29-35(32-52(54)59-51)58-49-23-11-5-17-40(49)41-27-25-34(31-50(41)58)57-47-21-9-3-15-38(47)39-16-4-10-22-48(39)57/h1-32H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,32D
• InChIKey: WRLAKZKDNSEUEA-DVXHCLSLSA-N
• XLogP: 12.96
• TPSA: 24.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.94
LogP ≤ 5	12.96
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 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,7,8-hexadeuterio-9-[3,5,6,10,12,15,16,17,18-nonadeuterio-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazol-2-yl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,7,8-hexadeuterio-9-[3,5,6,10,12,15,16,17,18-nonadeuterio-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazol-2-yl]carbazole (CID 177104489) is 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,7,8-hexadeuterio-9-[3,5,6,10,12,15,16,17,18-nonadeuterio-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazol-2-yl]carbazole.

What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,7,8-hexadeuterio-9-[3,5,6,10,12,15,16,17,18-nonadeuterio-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazol-2-yl]carbazole?

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,7,8-hexadeuterio-9-[3,5,6,10,12,15,16,17,18-nonadeuterio-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazol-2-yl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])SB1c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c3Oc3c([2H])c(-n4c5cc(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c([2H])c([2H])c76)c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c-2c31.

What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,7,8-hexadeuterio-9-[3,5,6,10,12,15,16,17,18-nonadeuterio-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazol-2-yl]carbazole?

The InChIKey is WRLAKZKDNSEUEA-DVXHCLSLSA-N. The full InChI is InChI=1S/C54H32BN3OS/c1-7-19-45-36(13-1)37-14-2-8-20-46(37)56(45)33-26-28-51-44(30-33)55-54-43(42-18-6-12-24-53(42)60-55)29-35(32-52(54)59-51)58-49-23-11-5-17-40(49)41-27-25-34(31-50(41)58)57-47-21-9-3-15-38(47)39-16-4-10-22-48(39)57/h1-32H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,32D.

What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,7,8-hexadeuterio-9-[3,5,6,10,12,15,16,17,18-nonadeuterio-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazol-2-yl]carbazole?

1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,7,8-hexadeuterio-9-[3,5,6,10,12,15,16,17,18-nonadeuterio-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazol-2-yl]carbazole has a molecular weight of 812.94 g/mol, XLogP of 12.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,7,8-hexadeuterio-9-[3,5,6,10,12,15,16,17,18-nonadeuterio-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazol-2-yl]carbazole is sourced from PubChem (CID 177104489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).