9-[3-[5-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)-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]phenyl]carbazole

C54H30BNO4 — CID 177103714

About 9-[3-[5-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)-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]phenyl]carbazole

9-[3-[5-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)-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]phenyl]carbazole (PubChem CID 177103714) has the molecular formula C54H30BNO4 and a molecular weight of 767.65 g/mol. Its IUPAC name is 9-[3-[5-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)-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]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-[5-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)-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]phenyl]carbazole
• PubChem CID: 177103714
• Molecular Formula: C54H30BNO4
• Molecular Weight: 767.65 g/mol
• Exact Mass: 767.23
• IUPAC Name: 9-[3-[5-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)-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]phenyl]carbazole
• SMILES: c1cc(-c2cc3c4c(c2)-c2ccccc2OB4c2ccc(-c4ccc5c(c4)oc4ccc6c7ccccc7oc6c45)cc2O3)cc(-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C54H30BNO4/c1-5-16-44-36(12-1)37-13-2-6-17-45(37)56(44)35-11-9-10-31(26-35)34-27-42-39-15-4-8-19-47(39)60-55-43-24-21-33(29-50(43)58-51(30-34)53(42)55)32-20-22-41-49(28-32)57-48-25-23-40-38-14-3-7-18-46(38)59-54(40)52(41)48/h1-30H
• InChIKey: YRQJYTINARUATQ-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 49.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.65
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-[5-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)-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]phenyl]carbazole?

The IUPAC name of 9-[3-[5-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)-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]phenyl]carbazole (CID 177103714) is 9-[3-[5-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)-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]phenyl]carbazole.

What is the SMILES notation for 9-[3-[5-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)-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]phenyl]carbazole?

The canonical SMILES for 9-[3-[5-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)-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]phenyl]carbazole is c1cc(-c2cc3c4c(c2)-c2ccccc2OB4c2ccc(-c4ccc5c(c4)oc4ccc6c7ccccc7oc6c45)cc2O3)cc(-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 9-[3-[5-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)-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]phenyl]carbazole?

The InChIKey is YRQJYTINARUATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30BNO4/c1-5-16-44-36(12-1)37-13-2-6-17-45(37)56(44)35-11-9-10-31(26-35)34-27-42-39-15-4-8-19-47(39)60-55-43-24-21-33(29-50(43)58-51(30-34)53(42)55)32-20-22-41-49(28-32)57-48-25-23-40-38-14-3-7-18-46(38)59-54(40)52(41)48/h1-30H.

What are the key properties of 9-[3-[5-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)-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]phenyl]carbazole?

9-[3-[5-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)-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]phenyl]carbazole has a molecular weight of 767.65 g/mol, XLogP of 13.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[5-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)-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]phenyl]carbazole is sourced from PubChem (CID 177103714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).