10-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]-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

C46H25BN6O2 — CID 170517057

About 10-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]-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-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]-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 170517057) has the molecular formula C46H25BN6O2 and a molecular weight of 704.56 g/mol. Its IUPAC name is 10-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]-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-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]-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: 170517057
• Molecular Formula: C46H25BN6O2
• Molecular Weight: 704.56 g/mol
• Exact Mass: 704.21
• IUPAC Name: 10-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]-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: N#Cc1cc2c3c(c1-c1nc(-n4c5ccccc5c5ccccc54)nc(-n4c5ccccc5c5ccccc54)n1)Oc1ccccc1B3c1ccccc1O2
• InChI: InChI=1S/C46H25BN6O2/c48-26-27-25-40-42-43(55-39-24-12-6-18-33(39)47(42)32-17-5-11-23-38(32)54-40)41(27)44-49-45(52-34-19-7-1-13-28(34)29-14-2-8-20-35(29)52)51-46(50-44)53-36-21-9-3-15-30(36)31-16-4-10-22-37(31)53/h1-25H
• InChIKey: RQQFAVDKYIBFJL-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 90.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.56
LogP ≤ 5	8.33
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 10-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]-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-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]-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 170517057) is 10-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]-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-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]-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-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]-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 N#Cc1cc2c3c(c1-c1nc(-n4c5ccccc5c5ccccc54)nc(-n4c5ccccc5c5ccccc54)n1)Oc1ccccc1B3c1ccccc1O2.

What is the InChIKey of 10-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]-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 RQQFAVDKYIBFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H25BN6O2/c48-26-27-25-40-42-43(55-39-24-12-6-18-33(39)47(42)32-17-5-11-23-38(32)54-40)41(27)44-49-45(52-34-19-7-1-13-28(34)29-14-2-8-20-35(29)52)51-46(50-44)53-36-21-9-3-15-30(36)31-16-4-10-22-37(31)53/h1-25H.

What are the key properties of 10-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]-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-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]-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 704.56 g/mol, XLogP of 8.33, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]-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 170517057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).