11-carbazol-9-yl-16-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-10-carbonitrile

C32H19BN2O2 — CID 174148317

About 11-carbazol-9-yl-16-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-10-carbonitrile

11-carbazol-9-yl-16-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-10-carbonitrile (PubChem CID 174148317) has the molecular formula C32H19BN2O2 and a molecular weight of 474.33 g/mol. Its IUPAC name is 11-carbazol-9-yl-16-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-10-carbonitrile.

Molecular Properties

• Compound Name: 11-carbazol-9-yl-16-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-10-carbonitrile
• PubChem CID: 174148317
• Molecular Formula: C32H19BN2O2
• Molecular Weight: 474.33 g/mol
• Exact Mass: 474.15
• IUPAC Name: 11-carbazol-9-yl-16-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-10-carbonitrile
• SMILES: Cc1cccc2c1Oc1cc(-n3c4ccccc4c4ccccc43)c(C#N)c3c1B2c1ccccc1O3
• InChI: InChI=1S/C32H19BN2O2/c1-19-9-8-13-24-31(19)37-29-17-27(35-25-14-5-2-10-20(25)21-11-3-6-15-26(21)35)22(18-34)32-30(29)33(24)23-12-4-7-16-28(23)36-32/h2-17H,1H3
• InChIKey: MBDWFAOTWRHXEO-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 47.18 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.33
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-carbazol-9-yl-16-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-10-carbonitrile?

The IUPAC name of 11-carbazol-9-yl-16-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-10-carbonitrile (CID 174148317) is 11-carbazol-9-yl-16-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-10-carbonitrile.

What is the SMILES notation for 11-carbazol-9-yl-16-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-10-carbonitrile?

The canonical SMILES for 11-carbazol-9-yl-16-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-10-carbonitrile is Cc1cccc2c1Oc1cc(-n3c4ccccc4c4ccccc43)c(C#N)c3c1B2c1ccccc1O3.

What is the InChIKey of 11-carbazol-9-yl-16-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-10-carbonitrile?

The InChIKey is MBDWFAOTWRHXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19BN2O2/c1-19-9-8-13-24-31(19)37-29-17-27(35-25-14-5-2-10-20(25)21-11-3-6-15-26(21)35)22(18-34)32-30(29)33(24)23-12-4-7-16-28(23)36-32/h2-17H,1H3.

What are the key properties of 11-carbazol-9-yl-16-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-10-carbonitrile?

11-carbazol-9-yl-16-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-10-carbonitrile has a molecular weight of 474.33 g/mol, XLogP of 5.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-carbazol-9-yl-16-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-10-carbonitrile is sourced from PubChem (CID 174148317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).