5-[2-[4-[3-(8,14-diphenyl-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-10-yl)phenyl]-6-phenylpyrimidin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole

C86H54BN7S — CID 155786004

About 5-[2-[4-[3-(8,14-diphenyl-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-10-yl)phenyl]-6-phenylpyrimidin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole

5-[2-[4-[3-(8,14-diphenyl-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-10-yl)phenyl]-6-phenylpyrimidin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 155786004) has the molecular formula C86H54BN7S and a molecular weight of 1228.31 g/mol. Its IUPAC name is 5-[2-[4-[3-(8,14-diphenyl-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-10-yl)phenyl]-6-phenylpyrimidin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[2-[4-[3-(8,14-diphenyl-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-10-yl)phenyl]-6-phenylpyrimidin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 155786004
• Molecular Formula: C86H54BN7S
• Molecular Weight: 1228.31 g/mol
• Exact Mass: 1227.43
• IUPAC Name: 5-[2-[4-[3-(8,14-diphenyl-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-10-yl)phenyl]-6-phenylpyrimidin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
• SMILES: c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c(-c4nc(-c5ccccc5)cc(-c5cccc(-c6ccc7c8c6N(c6ccccc6)c6ccccc6B8c6ccccc6N7c6ccccc6)c5)n4)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C86H54BN7S/c1-6-25-55(26-7-1)70-53-73(89-85(88-70)57-29-10-3-11-30-57)60-45-48-75(94-74-41-20-16-38-66(74)81-78(94)49-47-65-64-37-17-23-44-80(64)95-84(65)81)67(52-60)86-90-71(56-27-8-2-9-28-56)54-72(91-86)59-32-24-31-58(51-59)63-46-50-79-82-83(63)93(62-35-14-5-15-36-62)77-43-22-19-40-69(77)87(82)68-39-18-21-42-76(68)92(79)61-33-12-4-13-34-61/h1-54H
• InChIKey: HSNYHIKSXJGKOO-UHFFFAOYSA-N
• XLogP: 20.48
• TPSA: 62.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1228.31
LogP ≤ 5	20.48
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-[4-[3-(8,14-diphenyl-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-10-yl)phenyl]-6-phenylpyrimidin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?

The IUPAC name of 5-[2-[4-[3-(8,14-diphenyl-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-10-yl)phenyl]-6-phenylpyrimidin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole (CID 155786004) is 5-[2-[4-[3-(8,14-diphenyl-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-10-yl)phenyl]-6-phenylpyrimidin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole.

What is the SMILES notation for 5-[2-[4-[3-(8,14-diphenyl-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-10-yl)phenyl]-6-phenylpyrimidin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?

The canonical SMILES for 5-[2-[4-[3-(8,14-diphenyl-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-10-yl)phenyl]-6-phenylpyrimidin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole is c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c(-c4nc(-c5ccccc5)cc(-c5cccc(-c6ccc7c8c6N(c6ccccc6)c6ccccc6B8c6ccccc6N7c6ccccc6)c5)n4)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 5-[2-[4-[3-(8,14-diphenyl-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-10-yl)phenyl]-6-phenylpyrimidin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?

The InChIKey is HSNYHIKSXJGKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H54BN7S/c1-6-25-55(26-7-1)70-53-73(89-85(88-70)57-29-10-3-11-30-57)60-45-48-75(94-74-41-20-16-38-66(74)81-78(94)49-47-65-64-37-17-23-44-80(64)95-84(65)81)67(52-60)86-90-71(56-27-8-2-9-28-56)54-72(91-86)59-32-24-31-58(51-59)63-46-50-79-82-83(63)93(62-35-14-5-15-36-62)77-43-22-19-40-69(77)87(82)68-39-18-21-42-76(68)92(79)61-33-12-4-13-34-61/h1-54H.

What are the key properties of 5-[2-[4-[3-(8,14-diphenyl-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-10-yl)phenyl]-6-phenylpyrimidin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?

5-[2-[4-[3-(8,14-diphenyl-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-10-yl)phenyl]-6-phenylpyrimidin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 1228.31 g/mol, XLogP of 20.48, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[3-(8,14-diphenyl-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-10-yl)phenyl]-6-phenylpyrimidin-2-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 155786004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).