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

C36H22BNO2 — CID 177103704

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

1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,10,12,15,16,17,18-nonadeuterio-11-(2,3,4,5,6-pentadeuteriophenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-6-yl]carbazole (PubChem CID 177103704) has the molecular formula C36H22BNO2 and a molecular weight of 533.52 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,10,12,15,16,17,18-nonadeuterio-11-(2,3,4,5,6-pentadeuteriophenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-6-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,10,12,15,16,17,18-nonadeuterio-11-(2,3,4,5,6-pentadeuteriophenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-6-yl]carbazole
• PubChem CID: 177103704
• Molecular Formula: C36H22BNO2
• Molecular Weight: 533.52 g/mol
• Exact Mass: 533.31
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,10,12,15,16,17,18-nonadeuterio-11-(2,3,4,5,6-pentadeuteriophenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-6-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c3c4c(c2[2H])-c2c([2H])c([2H])c([2H])c([2H])c2OB4c2c([2H])c([2H])c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c2O3)c([2H])c1[2H]
• InChI: InChI=1S/C36H22BNO2/c1-2-11-23(12-3-1)24-21-28-27-15-6-9-20-33(27)40-37-29-16-10-19-32(36(29)39-34(22-24)35(28)37)38-30-17-7-4-13-25(30)26-14-5-8-18-31(26)38/h1-22H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D
• InChIKey: IJTQXWMQBIOJFW-SMJVRUDNSA-N
• XLogP: 7.72
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.52
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,10,12,15,16,17,18-nonadeuterio-11-(2,3,4,5,6-pentadeuteriophenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-6-yl]carbazole (CID 177103704) is 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,10,12,15,16,17,18-nonadeuterio-11-(2,3,4,5,6-pentadeuteriophenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-6-yl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,10,12,15,16,17,18-nonadeuterio-11-(2,3,4,5,6-pentadeuteriophenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-6-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2c([2H])c3c4c(c2[2H])-c2c([2H])c([2H])c([2H])c([2H])c2OB4c2c([2H])c([2H])c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c2O3)c([2H])c1[2H].

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

The InChIKey is IJTQXWMQBIOJFW-SMJVRUDNSA-N. The full InChI is InChI=1S/C36H22BNO2/c1-2-11-23(12-3-1)24-21-28-27-15-6-9-20-33(27)40-37-29-16-10-19-32(36(29)39-34(22-24)35(28)37)38-30-17-7-4-13-25(30)26-14-5-8-18-31(26)38/h1-22H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,10,12,15,16,17,18-nonadeuterio-11-(2,3,4,5,6-pentadeuteriophenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-6-yl]carbazole has a molecular weight of 533.52 g/mol, XLogP of 7.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[3,4,5,10,12,15,16,17,18-nonadeuterio-11-(2,3,4,5,6-pentadeuteriophenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-6-yl]carbazole is sourced from PubChem (CID 177103704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).