9-[4-(20,26-dioxa-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27,29,31-pentadecaen-23-yl)phenyl]carbazole

C48H28BNO2 — CID 144878930

About 9-[4-(20,26-dioxa-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27,29,31-pentadecaen-23-yl)phenyl]carbazole

9-[4-(20,26-dioxa-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27,29,31-pentadecaen-23-yl)phenyl]carbazole (PubChem CID 144878930) has the molecular formula C48H28BNO2 and a molecular weight of 661.57 g/mol. Its IUPAC name is 9-[4-(20,26-dioxa-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27,29,31-pentadecaen-23-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-(20,26-dioxa-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27,29,31-pentadecaen-23-yl)phenyl]carbazole
• PubChem CID: 144878930
• Molecular Formula: C48H28BNO2
• Molecular Weight: 661.57 g/mol
• Exact Mass: 661.22
• IUPAC Name: 9-[4-(20,26-dioxa-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27,29,31-pentadecaen-23-yl)phenyl]carbazole
• SMILES: c1ccc2c(c1)Oc1cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc3c1B2c1cc2c4ccccc4c4ccccc4c2cc1O3
• InChI: InChI=1S/C48H28BNO2/c1-3-13-34-32(11-1)33-12-2-4-14-35(33)39-28-45-41(27-38(34)39)49-40-17-7-10-20-44(40)51-46-25-30(26-47(52-45)48(46)49)29-21-23-31(24-22-29)50-42-18-8-5-15-36(42)37-16-6-9-19-43(37)50/h1-28H
• InChIKey: POSFNRFIJISWLT-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.57
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-(20,26-dioxa-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27,29,31-pentadecaen-23-yl)phenyl]carbazole?

The IUPAC name of 9-[4-(20,26-dioxa-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27,29,31-pentadecaen-23-yl)phenyl]carbazole (CID 144878930) is 9-[4-(20,26-dioxa-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27,29,31-pentadecaen-23-yl)phenyl]carbazole.

What is the SMILES notation for 9-[4-(20,26-dioxa-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27,29,31-pentadecaen-23-yl)phenyl]carbazole?

The canonical SMILES for 9-[4-(20,26-dioxa-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27,29,31-pentadecaen-23-yl)phenyl]carbazole is c1ccc2c(c1)Oc1cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc3c1B2c1cc2c4ccccc4c4ccccc4c2cc1O3.

What is the InChIKey of 9-[4-(20,26-dioxa-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27,29,31-pentadecaen-23-yl)phenyl]carbazole?

The InChIKey is POSFNRFIJISWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28BNO2/c1-3-13-34-32(11-1)33-12-2-4-14-35(33)39-28-45-41(27-38(34)39)49-40-17-7-10-20-44(40)51-46-25-30(26-47(52-45)48(46)49)29-21-23-31(24-22-29)50-42-18-8-5-15-36(42)37-16-6-9-19-43(37)50/h1-28H.

What are the key properties of 9-[4-(20,26-dioxa-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27,29,31-pentadecaen-23-yl)phenyl]carbazole?

9-[4-(20,26-dioxa-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27,29,31-pentadecaen-23-yl)phenyl]carbazole has a molecular weight of 661.57 g/mol, XLogP of 10.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(20,26-dioxa-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27,29,31-pentadecaen-23-yl)phenyl]carbazole is sourced from PubChem (CID 144878930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).