5-[4-(2,6-diphenylpyrimidin-4-yl)-2-[4-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole

C76H48BN5S — CID 155785999

About 5-[4-(2,6-diphenylpyrimidin-4-yl)-2-[4-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole

5-[4-(2,6-diphenylpyrimidin-4-yl)-2-[4-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 155785999) has the molecular formula C76H48BN5S and a molecular weight of 1074.13 g/mol. Its IUPAC name is 5-[4-(2,6-diphenylpyrimidin-4-yl)-2-[4-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[4-(2,6-diphenylpyrimidin-4-yl)-2-[4-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 155785999
• Molecular Formula: C76H48BN5S
• Molecular Weight: 1074.13 g/mol
• Exact Mass: 1073.37
• IUPAC Name: 5-[4-(2,6-diphenylpyrimidin-4-yl)-2-[4-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
• SMILES: c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c(-c4ccc(-c5ccc(N6c7ccccc7B7c8ccccc8N(c8ccccc8)c8cccc6c87)cc5)cc4)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C76H48BN5S/c1-4-19-52(20-5-1)63-48-64(79-76(78-63)53-21-6-2-7-22-53)54-41-45-66(82-65-29-14-10-26-59(65)73-69(82)46-44-58-57-25-11-17-34-72(57)83-75(58)73)60(47-54)51-37-35-49(36-38-51)50-39-42-56(43-40-50)81-68-31-16-13-28-62(68)77-61-27-12-15-30-67(61)80(55-23-8-3-9-24-55)70-32-18-33-71(81)74(70)77/h1-48H
• InChIKey: VLQPRJXAYDREDI-UHFFFAOYSA-N
• XLogP: 18.36
• TPSA: 37.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1074.13
LogP ≤ 5	18.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[4-(2,6-diphenylpyrimidin-4-yl)-2-[4-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole (CID 155785999) is 5-[4-(2,6-diphenylpyrimidin-4-yl)-2-[4-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole.

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

The canonical SMILES for 5-[4-(2,6-diphenylpyrimidin-4-yl)-2-[4-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole is c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c(-c4ccc(-c5ccc(N6c7ccccc7B7c8ccccc8N(c8ccccc8)c8cccc6c87)cc5)cc4)c3)nc(-c3ccccc3)n2)cc1.

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

The InChIKey is VLQPRJXAYDREDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H48BN5S/c1-4-19-52(20-5-1)63-48-64(79-76(78-63)53-21-6-2-7-22-53)54-41-45-66(82-65-29-14-10-26-59(65)73-69(82)46-44-58-57-25-11-17-34-72(57)83-75(58)73)60(47-54)51-37-35-49(36-38-51)50-39-42-56(43-40-50)81-68-31-16-13-28-62(68)77-61-27-12-15-30-67(61)80(55-23-8-3-9-24-55)70-32-18-33-71(81)74(70)77/h1-48H.

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

5-[4-(2,6-diphenylpyrimidin-4-yl)-2-[4-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 1074.13 g/mol, XLogP of 18.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2,6-diphenylpyrimidin-4-yl)-2-[4-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 155785999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).