5-[2-carbazol-9-yl-6-(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-nonaen-11-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole

C47H27BN6O2 — CID 157237695

About 5-[2-carbazol-9-yl-6-(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-nonaen-11-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole

5-[2-carbazol-9-yl-6-(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-nonaen-11-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 157237695) has the molecular formula C47H27BN6O2 and a molecular weight of 718.59 g/mol. Its IUPAC name is 5-[2-carbazol-9-yl-6-(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-nonaen-11-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 5-[2-carbazol-9-yl-6-(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-nonaen-11-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole
• PubChem CID: 157237695
• Molecular Formula: C47H27BN6O2
• Molecular Weight: 718.59 g/mol
• Exact Mass: 718.23
• IUPAC Name: 5-[2-carbazol-9-yl-6-(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-nonaen-11-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole
• SMILES: c1ccc2c(c1)Oc1cc(-c3cc(-n4c5ccccc5n5c6ccccc6nc45)nc(-n4c5ccccc5c5ccccc54)n3)cc3c1B2c1ccccc1O3
• InChI: InChI=1S/C47H27BN6O2/c1-6-18-35-29(13-1)30-14-2-7-19-36(30)52(35)46-49-34(27-44(51-46)54-39-22-10-9-21-38(39)53-37-20-8-5-17-33(37)50-47(53)54)28-25-42-45-43(26-28)56-41-24-12-4-16-32(41)48(45)31-15-3-11-23-40(31)55-42/h1-27H
• InChIKey: ZWHQKLRPYDYSEL-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 71.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.59
LogP ≤ 5	8.71
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 5-[2-carbazol-9-yl-6-(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-nonaen-11-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole?

The IUPAC name of 5-[2-carbazol-9-yl-6-(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-nonaen-11-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole (CID 157237695) is 5-[2-carbazol-9-yl-6-(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-nonaen-11-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole.

What is the SMILES notation for 5-[2-carbazol-9-yl-6-(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-nonaen-11-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole?

The canonical SMILES for 5-[2-carbazol-9-yl-6-(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-nonaen-11-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole is c1ccc2c(c1)Oc1cc(-c3cc(-n4c5ccccc5n5c6ccccc6nc45)nc(-n4c5ccccc5c5ccccc54)n3)cc3c1B2c1ccccc1O3.

What is the InChIKey of 5-[2-carbazol-9-yl-6-(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-nonaen-11-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole?

The InChIKey is ZWHQKLRPYDYSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27BN6O2/c1-6-18-35-29(13-1)30-14-2-7-19-36(30)52(35)46-49-34(27-44(51-46)54-39-22-10-9-21-38(39)53-37-20-8-5-17-33(37)50-47(53)54)28-25-42-45-43(26-28)56-41-24-12-4-16-32(41)48(45)31-15-3-11-23-40(31)55-42/h1-27H.

What are the key properties of 5-[2-carbazol-9-yl-6-(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-nonaen-11-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole?

5-[2-carbazol-9-yl-6-(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-nonaen-11-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 718.59 g/mol, XLogP of 8.71, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-carbazol-9-yl-6-(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-nonaen-11-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 157237695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).