9-[4-carbazol-9-yl-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,3,5-triazin-2-yl]carbazole

C45H26BN5O2 — CID 159246036

About 9-[4-carbazol-9-yl-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,3,5-triazin-2-yl]carbazole

9-[4-carbazol-9-yl-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,3,5-triazin-2-yl]carbazole (PubChem CID 159246036) has the molecular formula C45H26BN5O2 and a molecular weight of 679.55 g/mol. Its IUPAC name is 9-[4-carbazol-9-yl-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,3,5-triazin-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[4-carbazol-9-yl-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,3,5-triazin-2-yl]carbazole
• PubChem CID: 159246036
• Molecular Formula: C45H26BN5O2
• Molecular Weight: 679.55 g/mol
• Exact Mass: 679.22
• IUPAC Name: 9-[4-carbazol-9-yl-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,3,5-triazin-2-yl]carbazole
• SMILES: c1ccc2c(c1)Oc1cccc3c1B2c1cc(-c2nc(-n4c5ccccc5c5ccccc54)nc(-n4c5ccccc5c5ccccc54)n2)ccc1O3
• InChI: InChI=1S/C45H26BN5O2/c1-6-17-34-28(12-1)29-13-2-7-18-35(29)50(34)44-47-43(48-45(49-44)51-36-19-8-3-14-30(36)31-15-4-9-20-37(31)51)27-24-25-39-33(26-27)46-32-16-5-10-21-38(32)52-40-22-11-23-41(53-39)42(40)46/h1-26H
• InChIKey: JGCBCVYHYRETEN-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 66.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.55
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-carbazol-9-yl-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,3,5-triazin-2-yl]carbazole?

The IUPAC name of 9-[4-carbazol-9-yl-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,3,5-triazin-2-yl]carbazole (CID 159246036) is 9-[4-carbazol-9-yl-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,3,5-triazin-2-yl]carbazole.

What is the SMILES notation for 9-[4-carbazol-9-yl-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,3,5-triazin-2-yl]carbazole?

The canonical SMILES for 9-[4-carbazol-9-yl-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,3,5-triazin-2-yl]carbazole is c1ccc2c(c1)Oc1cccc3c1B2c1cc(-c2nc(-n4c5ccccc5c5ccccc54)nc(-n4c5ccccc5c5ccccc54)n2)ccc1O3.

What is the InChIKey of 9-[4-carbazol-9-yl-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,3,5-triazin-2-yl]carbazole?

The InChIKey is JGCBCVYHYRETEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26BN5O2/c1-6-17-34-28(12-1)29-13-2-7-18-35(29)50(34)44-47-43(48-45(49-44)51-36-19-8-3-14-30(36)31-15-4-9-20-37(31)51)27-24-25-39-33(26-27)46-32-16-5-10-21-38(32)52-40-22-11-23-41(53-39)42(40)46/h1-26H.

What are the key properties of 9-[4-carbazol-9-yl-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,3,5-triazin-2-yl]carbazole?

9-[4-carbazol-9-yl-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,3,5-triazin-2-yl]carbazole has a molecular weight of 679.55 g/mol, XLogP of 8.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-carbazol-9-yl-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,3,5-triazin-2-yl]carbazole is sourced from PubChem (CID 159246036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).