5,7-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)indolo[2,3-b]carbazole

C54H26B2N2O6 — CID 158422664

About 5,7-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)indolo[2,3-b]carbazole

5,7-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)indolo[2,3-b]carbazole (PubChem CID 158422664) has the molecular formula C54H26B2N2O6 and a molecular weight of 820.43 g/mol. Its IUPAC name is 5,7-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)indolo[2,3-b]carbazole.

Molecular Properties

• Compound Name: 5,7-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)indolo[2,3-b]carbazole
• PubChem CID: 158422664
• Molecular Formula: C54H26B2N2O6
• Molecular Weight: 820.43 g/mol
• Exact Mass: 820.20
• IUPAC Name: 5,7-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)indolo[2,3-b]carbazole
• SMILES: c1cc2c3c(c1)Oc1cc(-n4c5ccccc5c5cc6c7ccccc7n(-c7cc8c9c(c7)Oc7cccc%10c7B9c7c(cccc7O8)O%10)c6cc54)cc4c1B3c1c(cccc1O4)O2
• InChI: InChI=1S/C54H26B2N2O6/c1-3-11-33-29(9-1)31-25-32-30-10-2-4-12-34(30)58(28-23-47-54-48(24-28)64-44-20-8-16-40-52(44)56(54)51-39(60-40)15-7-19-43(51)63-47)36(32)26-35(31)57(33)27-21-45-53-46(22-27)62-42-18-6-14-38-50(42)55(53)49-37(59-38)13-5-17-41(49)61-45/h1-26H
• InChIKey: YAFULOAVCRPYJJ-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 65.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.43
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)indolo[2,3-b]carbazole?

The IUPAC name of 5,7-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)indolo[2,3-b]carbazole (CID 158422664) is 5,7-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)indolo[2,3-b]carbazole.

What is the SMILES notation for 5,7-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)indolo[2,3-b]carbazole?

The canonical SMILES for 5,7-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)indolo[2,3-b]carbazole is c1cc2c3c(c1)Oc1cc(-n4c5ccccc5c5cc6c7ccccc7n(-c7cc8c9c(c7)Oc7cccc%10c7B9c7c(cccc7O8)O%10)c6cc54)cc4c1B3c1c(cccc1O4)O2.

What is the InChIKey of 5,7-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)indolo[2,3-b]carbazole?

The InChIKey is YAFULOAVCRPYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H26B2N2O6/c1-3-11-33-29(9-1)31-25-32-30-10-2-4-12-34(30)58(28-23-47-54-48(24-28)64-44-20-8-16-40-52(44)56(54)51-39(60-40)15-7-19-43(51)63-47)36(32)26-35(31)57(33)27-21-45-53-46(22-27)62-42-18-6-14-38-50(42)55(53)49-37(59-38)13-5-17-41(49)61-45/h1-26H.

What are the key properties of 5,7-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)indolo[2,3-b]carbazole?

5,7-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)indolo[2,3-b]carbazole has a molecular weight of 820.43 g/mol, XLogP of 9.55, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)indolo[2,3-b]carbazole is sourced from PubChem (CID 158422664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).