5-[2-[2-[4-(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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole

C86H54BN7O — CID 155785396

About 5-[2-[2-[4-(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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole

5-[2-[2-[4-(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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 155785396) has the molecular formula C86H54BN7O and a molecular weight of 1212.24 g/mol. Its IUPAC name is 5-[2-[2-[4-(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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[2-[2-[4-(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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 155785396
• Molecular Formula: C86H54BN7O
• Molecular Weight: 1212.24 g/mol
• Exact Mass: 1211.45
• IUPAC Name: 5-[2-[2-[4-(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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)c(-c4cc(-c5ccccc5)nc(-c5ccc(-c6cc7c8c(c6)N(c6ccccc6)c6ccccc6B8c6ccccc6N7c6ccccc6)cc5)n4)c3)n2)cc1
• InChI: InChI=1S/C86H54BN7O/c1-6-24-56(25-7-1)70-53-71(57-26-8-2-9-27-57)90-86(89-70)60-46-48-75(94-74-38-20-16-35-66(74)82-78(94)49-47-65-64-34-17-23-41-81(64)95-84(65)82)67(50-60)73-54-72(58-28-10-3-11-29-58)88-85(91-73)59-44-42-55(43-45-59)61-51-79-83-80(52-61)93(63-32-14-5-15-33-63)77-40-22-19-37-69(77)87(83)68-36-18-21-39-76(68)92(79)62-30-12-4-13-31-62/h1-54H
• InChIKey: DKMAFYNLTOXBNN-UHFFFAOYSA-N
• XLogP: 20.01
• TPSA: 76.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1212.24
LogP ≤ 5	20.01
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-[2-[4-(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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 5-[2-[2-[4-(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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole (CID 155785396) is 5-[2-[2-[4-(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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole.

What is the SMILES notation for 5-[2-[2-[4-(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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 5-[2-[2-[4-(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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)c(-c4cc(-c5ccccc5)nc(-c5ccc(-c6cc7c8c(c6)N(c6ccccc6)c6ccccc6B8c6ccccc6N7c6ccccc6)cc5)n4)c3)n2)cc1.

What is the InChIKey of 5-[2-[2-[4-(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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole?

The InChIKey is DKMAFYNLTOXBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H54BN7O/c1-6-24-56(25-7-1)70-53-71(57-26-8-2-9-27-57)90-86(89-70)60-46-48-75(94-74-38-20-16-35-66(74)82-78(94)49-47-65-64-34-17-23-41-81(64)95-84(65)82)67(50-60)73-54-72(58-28-10-3-11-29-58)88-85(91-73)59-44-42-55(43-45-59)61-51-79-83-80(52-61)93(63-32-14-5-15-33-63)77-40-22-19-37-69(77)87(83)68-36-18-21-39-76(68)92(79)62-30-12-4-13-31-62/h1-54H.

What are the key properties of 5-[2-[2-[4-(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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole?

5-[2-[2-[4-(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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 1212.24 g/mol, XLogP of 20.01, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[4-(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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 155785396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).