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

C48H28BNO3 — CID 177104265

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

1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,5-tetradeuterio-6-[3,4,5,6,10,12,15,16,18-nonadeuterio-17-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]carbazole (PubChem CID 177104265) has the molecular formula C48H28BNO3 and a molecular weight of 705.74 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,5-tetradeuterio-6-[3,4,5,6,10,12,15,16,18-nonadeuterio-17-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,5-tetradeuterio-6-[3,4,5,6,10,12,15,16,18-nonadeuterio-17-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]carbazole
• PubChem CID: 177104265
• Molecular Formula: C48H28BNO3
• Molecular Weight: 705.74 g/mol
• Exact Mass: 705.39
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,5-tetradeuterio-6-[3,4,5,6,10,12,15,16,18-nonadeuterio-17-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c([2H])c3c1B2Oc1c([2H])c(-c2c([2H])c([2H])c4c(oc5c([2H])c([2H])c([2H])c([2H])c54)c2[2H])c([2H])c([2H])c1-3
• InChI: InChI=1S/C48H28BNO3/c1-6-16-40(50-41-17-7-2-12-33(41)34-13-3-8-18-42(34)50)32(11-1)31-25-38-37-24-22-30(29-21-23-36-35-14-4-9-19-43(35)51-45(36)26-29)27-46(37)53-49-39-15-5-10-20-44(39)52-47(28-31)48(38)49/h1-28H/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
• InChIKey: QCCUNTIHMULUAZ-XLKZZZAPSA-N
• XLogP: 11.29
• TPSA: 36.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.74
LogP ≤ 5	11.29
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 1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,5-tetradeuterio-6-[3,4,5,6,10,12,15,16,18-nonadeuterio-17-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,5-tetradeuterio-6-[3,4,5,6,10,12,15,16,18-nonadeuterio-17-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]carbazole (CID 177104265) is 1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,5-tetradeuterio-6-[3,4,5,6,10,12,15,16,18-nonadeuterio-17-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,5-tetradeuterio-6-[3,4,5,6,10,12,15,16,18-nonadeuterio-17-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c([2H])c3c1B2Oc1c([2H])c(-c2c([2H])c([2H])c4c(oc5c([2H])c([2H])c([2H])c([2H])c54)c2[2H])c([2H])c([2H])c1-3.

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

The InChIKey is QCCUNTIHMULUAZ-XLKZZZAPSA-N. The full InChI is InChI=1S/C48H28BNO3/c1-6-16-40(50-41-17-7-2-12-33(41)34-13-3-8-18-42(34)50)32(11-1)31-25-38-37-24-22-30(29-21-23-36-35-14-4-9-19-43(35)51-45(36)26-29)27-46(37)53-49-39-15-5-10-20-44(39)52-47(28-31)48(38)49/h1-28H/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.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,5-tetradeuterio-6-[3,4,5,6,10,12,15,16,18-nonadeuterio-17-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]carbazole has a molecular weight of 705.74 g/mol, XLogP of 11.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,5-tetradeuterio-6-[3,4,5,6,10,12,15,16,18-nonadeuterio-17-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]carbazole is sourced from PubChem (CID 177104265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).