1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,10,12,15,16,18-nonadeuterio-17-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-8-oxa-20-thia-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]carbazole

C42H24BNO2S — CID 177104806

About 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,10,12,15,16,18-nonadeuterio-17-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-8-oxa-20-thia-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]carbazole

1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,10,12,15,16,18-nonadeuterio-17-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-8-oxa-20-thia-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]carbazole (PubChem CID 177104806) has the molecular formula C42H24BNO2S and a molecular weight of 641.68 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,10,12,15,16,18-nonadeuterio-17-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-8-oxa-20-thia-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]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,10,12,15,16,18-nonadeuterio-17-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-8-oxa-20-thia-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]carbazole
• PubChem CID: 177104806
• Molecular Formula: C42H24BNO2S
• Molecular Weight: 641.68 g/mol
• Exact Mass: 641.31
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,10,12,15,16,18-nonadeuterio-17-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-8-oxa-20-thia-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]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c([2H])c3c1B2Sc1c([2H])c(-c2c([2H])c([2H])c([2H])c4c2oc2c([2H])c([2H])c([2H])c([2H])c24)c([2H])c([2H])c1-3
• InChI: InChI=1S/C42H24BNO2S/c1-5-16-35-28(10-1)29-11-2-6-17-36(29)44(35)26-23-33-31-21-20-25(27-13-9-14-32-30-12-3-7-18-37(30)46-42(27)32)22-40(31)47-43-34-15-4-8-19-38(34)45-39(24-26)41(33)43/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D
• InChIKey: PIAOOOKAQNTRSE-ZGGARASKSA-N
• XLogP: 10.33
• TPSA: 27.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.68
LogP ≤ 5	10.33
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-[3,4,5,6,10,12,15,16,18-nonadeuterio-17-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-8-oxa-20-thia-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]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,10,12,15,16,18-nonadeuterio-17-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-8-oxa-20-thia-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]carbazole (CID 177104806) is 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,10,12,15,16,18-nonadeuterio-17-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-8-oxa-20-thia-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]carbazole.

What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,10,12,15,16,18-nonadeuterio-17-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-8-oxa-20-thia-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]carbazole?

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,10,12,15,16,18-nonadeuterio-17-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-8-oxa-20-thia-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]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c([2H])c3c1B2Sc1c([2H])c(-c2c([2H])c([2H])c([2H])c4c2oc2c([2H])c([2H])c([2H])c([2H])c24)c([2H])c([2H])c1-3.

What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,10,12,15,16,18-nonadeuterio-17-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-8-oxa-20-thia-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]carbazole?

The InChIKey is PIAOOOKAQNTRSE-ZGGARASKSA-N. The full InChI is InChI=1S/C42H24BNO2S/c1-5-16-35-28(10-1)29-11-2-6-17-36(29)44(35)26-23-33-31-21-20-25(27-13-9-14-32-30-12-3-7-18-37(30)46-42(27)32)22-40(31)47-43-34-15-4-8-19-38(34)45-39(24-26)41(33)43/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D.

What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,10,12,15,16,18-nonadeuterio-17-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-8-oxa-20-thia-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]carbazole?

1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,6,10,12,15,16,18-nonadeuterio-17-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-8-oxa-20-thia-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]carbazole has a molecular weight of 641.68 g/mol, XLogP of 10.33, 2 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-[3,4,5,6,10,12,15,16,18-nonadeuterio-17-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-8-oxa-20-thia-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]carbazole is sourced from PubChem (CID 177104806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).