1,2,3,4,7,8,9,10-octadeuterio-5-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-11-yl]benzimidazolo[1,2-a]benzimidazole

C49H29BN4O2 — CID 177104208

About 1,2,3,4,7,8,9,10-octadeuterio-5-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-11-yl]benzimidazolo[1,2-a]benzimidazole

1,2,3,4,7,8,9,10-octadeuterio-5-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-11-yl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 177104208) has the molecular formula C49H29BN4O2 and a molecular weight of 745.79 g/mol. Its IUPAC name is 1,2,3,4,7,8,9,10-octadeuterio-5-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-11-yl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 1,2,3,4,7,8,9,10-octadeuterio-5-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-11-yl]benzimidazolo[1,2-a]benzimidazole
• PubChem CID: 177104208
• Molecular Formula: C49H29BN4O2
• Molecular Weight: 745.79 g/mol
• Exact Mass: 745.42
• IUPAC Name: 1,2,3,4,7,8,9,10-octadeuterio-5-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-11-yl]benzimidazolo[1,2-a]benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])OB1c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c4[2H])c([2H])c3Oc3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5n5c6c([2H])c([2H])c([2H])c([2H])c6nc45)c([2H])c-2c31
• InChI: InChI=1S/C49H29BN4O2/c1-5-18-40-34(14-1)35-15-2-6-19-41(35)52(40)32-13-11-12-30(26-32)31-24-25-38-46(27-31)55-47-29-33(28-37-36-16-3-10-23-45(36)56-50(38)48(37)47)53-43-21-8-9-22-44(43)54-42-20-7-4-17-39(42)51-49(53)54/h1-29H/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
• InChIKey: RBMQCAUDJCDTFH-UPNHRCBVSA-N
• XLogP: 10.47
• TPSA: 45.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.79
LogP ≤ 5	10.47
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 1,2,3,4,7,8,9,10-octadeuterio-5-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-11-yl]benzimidazolo[1,2-a]benzimidazole?

The IUPAC name of 1,2,3,4,7,8,9,10-octadeuterio-5-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-11-yl]benzimidazolo[1,2-a]benzimidazole (CID 177104208) is 1,2,3,4,7,8,9,10-octadeuterio-5-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-11-yl]benzimidazolo[1,2-a]benzimidazole.

What is the SMILES notation for 1,2,3,4,7,8,9,10-octadeuterio-5-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-11-yl]benzimidazolo[1,2-a]benzimidazole?

The canonical SMILES for 1,2,3,4,7,8,9,10-octadeuterio-5-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-11-yl]benzimidazolo[1,2-a]benzimidazole is [2H]c1c([2H])c([2H])c2c(c1[2H])OB1c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c4[2H])c([2H])c3Oc3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5n5c6c([2H])c([2H])c([2H])c([2H])c6nc45)c([2H])c-2c31.

What is the InChIKey of 1,2,3,4,7,8,9,10-octadeuterio-5-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-11-yl]benzimidazolo[1,2-a]benzimidazole?

The InChIKey is RBMQCAUDJCDTFH-UPNHRCBVSA-N. The full InChI is InChI=1S/C49H29BN4O2/c1-5-18-40-34(14-1)35-15-2-6-19-41(35)52(40)32-13-11-12-30(26-32)31-24-25-38-46(27-31)55-47-29-33(28-37-36-16-3-10-23-45(36)56-50(38)48(37)47)53-43-21-8-9-22-44(43)54-42-20-7-4-17-39(42)51-49(53)54/h1-29H/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.

What are the key properties of 1,2,3,4,7,8,9,10-octadeuterio-5-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-11-yl]benzimidazolo[1,2-a]benzimidazole?

1,2,3,4,7,8,9,10-octadeuterio-5-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-11-yl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 745.79 g/mol, XLogP of 10.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,7,8,9,10-octadeuterio-5-[3,4,6,10,12,15,16,17,18-nonadeuterio-5-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-11-yl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 177104208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).