10-[2-(3-methylcarbazol-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carbonitrile

C38H23BN2O2 — CID 174148246

About 10-[2-(3-methylcarbazol-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carbonitrile

10-[2-(3-methylcarbazol-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carbonitrile (PubChem CID 174148246) has the molecular formula C38H23BN2O2 and a molecular weight of 550.43 g/mol. Its IUPAC name is 10-[2-(3-methylcarbazol-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carbonitrile.

Molecular Properties

• Compound Name: 10-[2-(3-methylcarbazol-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carbonitrile
• PubChem CID: 174148246
• Molecular Formula: C38H23BN2O2
• Molecular Weight: 550.43 g/mol
• Exact Mass: 550.19
• IUPAC Name: 10-[2-(3-methylcarbazol-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carbonitrile
• SMILES: Cc1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1c(C#N)cc2c3c1Oc1ccccc1B3c1ccccc1O2
• InChI: InChI=1S/C38H23BN2O2/c1-23-18-19-32-27(20-23)25-10-2-6-14-30(25)41(32)31-15-7-3-11-26(31)36-24(22-40)21-35-37-38(36)43-34-17-9-5-13-29(34)39(37)28-12-4-8-16-33(28)42-35/h2-21H,1H3
• InChIKey: FCSMNVIWNQJTQN-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 47.18 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.43
LogP ≤ 5	7.36
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 10-[2-(3-methylcarbazol-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carbonitrile?

The IUPAC name of 10-[2-(3-methylcarbazol-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carbonitrile (CID 174148246) is 10-[2-(3-methylcarbazol-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carbonitrile.

What is the SMILES notation for 10-[2-(3-methylcarbazol-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carbonitrile?

The canonical SMILES for 10-[2-(3-methylcarbazol-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carbonitrile is Cc1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1c(C#N)cc2c3c1Oc1ccccc1B3c1ccccc1O2.

What is the InChIKey of 10-[2-(3-methylcarbazol-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carbonitrile?

The InChIKey is FCSMNVIWNQJTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23BN2O2/c1-23-18-19-32-27(20-23)25-10-2-6-14-30(25)41(32)31-15-7-3-11-26(31)36-24(22-40)21-35-37-38(36)43-34-17-9-5-13-29(34)39(37)28-12-4-8-16-33(28)42-35/h2-21H,1H3.

What are the key properties of 10-[2-(3-methylcarbazol-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carbonitrile?

10-[2-(3-methylcarbazol-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carbonitrile has a molecular weight of 550.43 g/mol, XLogP of 7.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-(3-methylcarbazol-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carbonitrile is sourced from PubChem (CID 174148246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).