5-[2-[4-(8,14-diphenyl-8-aza-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)phenyl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole

C77H49BN4S — CID 155785322

About 5-[2-[4-(8,14-diphenyl-8-aza-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)phenyl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole

5-[2-[4-(8,14-diphenyl-8-aza-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)phenyl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 155785322) has the molecular formula C77H49BN4S and a molecular weight of 1073.15 g/mol. Its IUPAC name is 5-[2-[4-(8,14-diphenyl-8-aza-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)phenyl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[2-[4-(8,14-diphenyl-8-aza-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)phenyl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 155785322
• Molecular Formula: C77H49BN4S
• Molecular Weight: 1073.15 g/mol
• Exact Mass: 1072.38
• IUPAC Name: 5-[2-[4-(8,14-diphenyl-8-aza-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)phenyl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c(-c4ccc(-c5cc6c7c(c5)N(c5ccccc5)c5ccccc5B7c5ccccc5C6c5ccccc5)cc4)c3)n2)cc1
• InChI: InChI=1S/C77H49BN4S/c1-5-21-51(22-6-1)65-48-66(52-23-7-2-8-24-52)80-77(79-65)54-41-43-68(82-67-34-18-14-31-60(67)74-70(82)44-42-58-57-29-15-20-36-72(57)83-76(58)74)61(45-54)50-39-37-49(38-40-50)55-46-62-73(53-25-9-3-10-26-53)59-30-13-16-32-63(59)78-64-33-17-19-35-69(64)81(71(47-55)75(62)78)56-27-11-4-12-28-56/h1-48,73H
• InChIKey: ZJJSZVGURLZNLU-UHFFFAOYSA-N
• XLogP: 18.07
• TPSA: 33.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.15
LogP ≤ 5	18.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(8,14-diphenyl-8-aza-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)phenyl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?

The IUPAC name of 5-[2-[4-(8,14-diphenyl-8-aza-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)phenyl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole (CID 155785322) is 5-[2-[4-(8,14-diphenyl-8-aza-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)phenyl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole.

What is the SMILES notation for 5-[2-[4-(8,14-diphenyl-8-aza-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)phenyl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?

The canonical SMILES for 5-[2-[4-(8,14-diphenyl-8-aza-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)phenyl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c(-c4ccc(-c5cc6c7c(c5)N(c5ccccc5)c5ccccc5B7c5ccccc5C6c5ccccc5)cc4)c3)n2)cc1.

What is the InChIKey of 5-[2-[4-(8,14-diphenyl-8-aza-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)phenyl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?

The InChIKey is ZJJSZVGURLZNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H49BN4S/c1-5-21-51(22-6-1)65-48-66(52-23-7-2-8-24-52)80-77(79-65)54-41-43-68(82-67-34-18-14-31-60(67)74-70(82)44-42-58-57-29-15-20-36-72(57)83-76(58)74)61(45-54)50-39-37-49(38-40-50)55-46-62-73(53-25-9-3-10-26-53)59-30-13-16-32-63(59)78-64-33-17-19-35-69(64)81(71(47-55)75(62)78)56-27-11-4-12-28-56/h1-48,73H.

What are the key properties of 5-[2-[4-(8,14-diphenyl-8-aza-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)phenyl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?

5-[2-[4-(8,14-diphenyl-8-aza-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)phenyl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 1073.15 g/mol, XLogP of 18.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(8,14-diphenyl-8-aza-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)phenyl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 155785322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).