13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene-4-carbonitrile

C37H22BN3 — CID 174064995

About 13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene-4-carbonitrile

13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene-4-carbonitrile (PubChem CID 174064995) has the molecular formula C37H22BN3 and a molecular weight of 519.42 g/mol. Its IUPAC name is 13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene-4-carbonitrile.

Molecular Properties

• Compound Name: 13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene-4-carbonitrile
• PubChem CID: 174064995
• Molecular Formula: C37H22BN3
• Molecular Weight: 519.42 g/mol
• Exact Mass: 519.19
• IUPAC Name: 13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene-4-carbonitrile
• SMILES: N#Cc1ccc2c3cccc4c3n(c2c1)-c1ccccc1B4n1c2ccccc2c2cccc(-c3ccccc3)c21
• InChI: InChI=1S/C37H22BN3/c39-23-24-20-21-28-30-15-9-17-32-37(30)40(35(28)22-24)34-19-7-5-16-31(34)38(32)41-33-18-6-4-12-27(33)29-14-8-13-26(36(29)41)25-10-2-1-3-11-25/h1-22H
• InChIKey: AAXYZWOMAXBIIF-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 33.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.42
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene-4-carbonitrile?

The IUPAC name of 13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene-4-carbonitrile (CID 174064995) is 13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene-4-carbonitrile.

What is the SMILES notation for 13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene-4-carbonitrile?

The canonical SMILES for 13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene-4-carbonitrile is N#Cc1ccc2c3cccc4c3n(c2c1)-c1ccccc1B4n1c2ccccc2c2cccc(-c3ccccc3)c21.

What is the InChIKey of 13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene-4-carbonitrile?

The InChIKey is AAXYZWOMAXBIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22BN3/c39-23-24-20-21-28-30-15-9-17-32-37(30)40(35(28)22-24)34-19-7-5-16-31(34)38(32)41-33-18-6-4-12-27(33)29-14-8-13-26(36(29)41)25-10-2-1-3-11-25/h1-22H.

What are the key properties of 13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene-4-carbonitrile?

13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene-4-carbonitrile has a molecular weight of 519.42 g/mol, XLogP of 7.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene-4-carbonitrile is sourced from PubChem (CID 174064995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).