benzyl 9-[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]carbazole-3-carboxylate;8-[4-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-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-nonaene;8-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-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-nonaene

C236H156B3N15O2 — CID 158252134

About benzyl 9-[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]carbazole-3-carboxylate;8-[4-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-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-nonaene;8-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-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-nonaene

benzyl 9-[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]carbazole-3-carboxylate;8-[4-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-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-nonaene;8-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-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-nonaene (PubChem CID 158252134) has the molecular formula C236H156B3N15O2 and a molecular weight of 3266.38 g/mol. Its IUPAC name is benzyl 9-[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]carbazole-3-carboxylate;8-[4-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-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-nonaene;8-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-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-nonaene.

Molecular Properties

• Compound Name: benzyl 9-[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]carbazole-3-carboxylate;8-[4-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-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-nonaene;8-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-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-nonaene
• PubChem CID: 158252134
• Molecular Formula: C236H156B3N15O2
• Molecular Weight: 3266.38 g/mol
• Exact Mass: 3264.28
• IUPAC Name: benzyl 9-[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]carbazole-3-carboxylate;8-[4-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-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-nonaene;8-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-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-nonaene
• SMILES: O=C(OCc1ccccc1)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(-c2ccc(N3c4ccccc4B4c5ccccc5N(c5ccccc5)c5cccc3c54)cc2)cc1.c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccc(-c3ccc(N4c5ccccc5B5c6ccccc6N(c6ccccc6)c6cccc4c65)cc3)cc2)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccc(-c3ccc(N4c5ccccc5B5c6ccccc6N(c6ccccc6)c6cccc4c65)cc3)cc2)cc1
• InChI: InChI=1S/C82H54BN5.C78H52BN5O2.C76H50BN5/c1-6-21-55(22-7-1)62-43-48-75-68(51-62)69-52-63(56-23-8-2-9-24-56)44-49-76(69)88(75)74-50-45-64(73-54-72(60-25-10-3-11-26-60)84-82(85-73)61-27-12-4-13-28-61)53-67(74)59-39-37-57(38-40-59)58-41-46-66(47-42-58)87-78-34-19-17-32-71(78)83-70-31-16-18-33-77(70)86(65-29-14-5-15-30-65)79-35-20-36-80(87)81(79)83;85-78(86-51-52-20-5-1-6-21-52)59-43-47-71-64(49-59)62-28-13-16-31-69(62)84(71)70-46-42-58(68-50-67(56-22-7-2-8-23-56)80-77(81-68)57-24-9-3-10-25-57)48-63(70)55-38-36-53(37-39-55)54-40-44-61(45-41-54)83-73-33-18-15-30-66(73)79-65-29-14-17-32-72(65)82(60-26-11-4-12-27-60)74-34-19-35-75(83)76(74)79;1-5-20-51(21-6-1)57-42-46-70-63(48-57)61-28-13-16-31-68(61)82(70)69-47-43-58(67-50-66(55-22-7-2-8-23-55)78-76(79-67)56-24-9-3-10-25-56)49-62(69)54-38-36-52(37-39-54)53-40-44-60(45-41-53)81-72-33-18-15-30-65(72)77-64-29-14-17-32-71(64)80(59-26-11-4-12-27-59)73-34-19-35-74(81)75(73)77/h1-54H;1-50H,51H2;1-50H
• InChIKey: GGVPXNYMEUJHPE-UHFFFAOYSA-N
• XLogP: 54.33
• TPSA: 137.87 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 256
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3266.38
LogP ≤ 5	54.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 9-[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]carbazole-3-carboxylate;8-[4-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-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-nonaene;8-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-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-nonaene?

The IUPAC name of benzyl 9-[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]carbazole-3-carboxylate;8-[4-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-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-nonaene;8-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-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-nonaene (CID 158252134) is benzyl 9-[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]carbazole-3-carboxylate;8-[4-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-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-nonaene;8-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-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-nonaene.

What is the SMILES notation for benzyl 9-[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]carbazole-3-carboxylate;8-[4-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-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-nonaene;8-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-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-nonaene?

The canonical SMILES for benzyl 9-[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]carbazole-3-carboxylate;8-[4-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-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-nonaene;8-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-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-nonaene is O=C(OCc1ccccc1)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(-c2ccc(N3c4ccccc4B4c5ccccc5N(c5ccccc5)c5cccc3c54)cc2)cc1.c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccc(-c3ccc(N4c5ccccc5B5c6ccccc6N(c6ccccc6)c6cccc4c65)cc3)cc2)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccc(-c3ccc(N4c5ccccc5B5c6ccccc6N(c6ccccc6)c6cccc4c65)cc3)cc2)cc1.

What is the InChIKey of benzyl 9-[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]carbazole-3-carboxylate;8-[4-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-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-nonaene;8-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-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-nonaene?

The InChIKey is GGVPXNYMEUJHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H54BN5.C78H52BN5O2.C76H50BN5/c1-6-21-55(22-7-1)62-43-48-75-68(51-62)69-52-63(56-23-8-2-9-24-56)44-49-76(69)88(75)74-50-45-64(73-54-72(60-25-10-3-11-26-60)84-82(85-73)61-27-12-4-13-28-61)53-67(74)59-39-37-57(38-40-59)58-41-46-66(47-42-58)87-78-34-19-17-32-71(78)83-70-31-16-18-33-77(70)86(65-29-14-5-15-30-65)79-35-20-36-80(87)81(79)83;85-78(86-51-52-20-5-1-6-21-52)59-43-47-71-64(49-59)62-28-13-16-31-69(62)84(71)70-46-42-58(68-50-67(56-22-7-2-8-23-56)80-77(81-68)57-24-9-3-10-25-57)48-63(70)55-38-36-53(37-39-55)54-40-44-61(45-41-54)83-73-33-18-15-30-66(73)79-65-29-14-17-32-72(65)82(60-26-11-4-12-27-60)74-34-19-35-75(83)76(74)79;1-5-20-51(21-6-1)57-42-46-70-63(48-57)61-28-13-16-31-68(61)82(70)69-47-43-58(67-50-66(55-22-7-2-8-23-55)78-76(79-67)56-24-9-3-10-25-56)49-62(69)54-38-36-52(37-39-54)53-40-44-60(45-41-53)81-72-33-18-15-30-65(72)77-64-29-14-17-32-71(64)80(59-26-11-4-12-27-59)73-34-19-35-74(81)75(73)77/h1-54H;1-50H,51H2;1-50H.

What are the key properties of benzyl 9-[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]carbazole-3-carboxylate;8-[4-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-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-nonaene;8-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-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-nonaene?

benzyl 9-[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]carbazole-3-carboxylate;8-[4-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-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-nonaene;8-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-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-nonaene has a molecular weight of 3266.38 g/mol, XLogP of 54.33, 30 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 9-[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]carbazole-3-carboxylate;8-[4-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-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-nonaene;8-[4-[4-[5-(2,6-diphenylpyrimidin-4-yl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-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-nonaene is sourced from PubChem (CID 158252134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).