11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C59H33BN4O3 — CID 168725680

About 11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 168725680) has the molecular formula C59H33BN4O3 and a molecular weight of 864.80 g/mol. Its IUPAC name is 11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 168725680
• Molecular Formula: C59H33BN4O3
• Molecular Weight: 864.80 g/mol
• Exact Mass: 864.31
• IUPAC Name: 11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)Nc1cc(-c3cccc4c3oc3ccc5oc6ccccc6c5c34)cc3c1B2c1ccc(-n2c4ccccc4c4ccncc42)cc1O3
• InChI: InChI=1S/C59H33BN4O3/c1-5-16-47-37(10-1)38-11-2-6-17-48(38)63(47)34-20-22-43-45(30-34)62-46-28-33(36-14-9-15-42-57-53(67-59(36)42)25-24-52-56(57)41-13-4-8-19-51(41)65-52)29-55-58(46)60(43)44-23-21-35(31-54(44)66-55)64-49-18-7-3-12-39(49)40-26-27-61-32-50(40)64/h1-32,62H/i1D,2D,5D,6D,10D,11D,16D,17D
• InChIKey: MTJWQXOJTFJPPY-GJUGNQKBSA-N
• XLogP: 13.42
• TPSA: 70.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.80
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 168725680) is 11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)Nc1cc(-c3cccc4c3oc3ccc5oc6ccccc6c5c34)cc3c1B2c1ccc(-n2c4ccccc4c4ccncc42)cc1O3.

What is the InChIKey of 11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is MTJWQXOJTFJPPY-GJUGNQKBSA-N. The full InChI is InChI=1S/C59H33BN4O3/c1-5-16-47-37(10-1)38-11-2-6-17-48(38)63(47)34-20-22-43-45(30-34)62-46-28-33(36-14-9-15-42-57-53(67-59(36)42)25-24-52-56(57)41-13-4-8-19-51(41)65-52)29-55-58(46)60(43)44-23-21-35(31-54(44)66-55)64-49-18-7-3-12-39(49)40-26-27-61-32-50(40)64/h1-32,62H/i1D,2D,5D,6D,10D,11D,16D,17D.

What are the key properties of 11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 864.80 g/mol, XLogP of 13.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-pyrido[3,4-b]indol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 168725680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).