12,25,42-triphenyl-29-[2-(4-phenylphenyl)phenyl]-21,33-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13(50),14(22),15,17,19,23,26,30,32(40),34,36,38,41(49),43,45,47-henicosaene

C78H48B2N4O2 — CID 164801857

About 12,25,42-triphenyl-29-[2-(4-phenylphenyl)phenyl]-21,33-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13(50),14(22),15,17,19,23,26,30,32(40),34,36,38,41(49),43,45,47-henicosaene

12,25,42-triphenyl-29-[2-(4-phenylphenyl)phenyl]-21,33-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13(50),14(22),15,17,19,23,26,30,32(40),34,36,38,41(49),43,45,47-henicosaene (PubChem CID 164801857) has the molecular formula C78H48B2N4O2 and a molecular weight of 1094.89 g/mol. Its IUPAC name is 12,25,42-triphenyl-29-[2-(4-phenylphenyl)phenyl]-21,33-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13(50),14(22),15,17,19,23,26,30,32(40),34,36,38,41(49),43,45,47-henicosaene.

Molecular Properties

• Compound Name: 12,25,42-triphenyl-29-[2-(4-phenylphenyl)phenyl]-21,33-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13(50),14(22),15,17,19,23,26,30,32(40),34,36,38,41(49),43,45,47-henicosaene
• PubChem CID: 164801857
• Molecular Formula: C78H48B2N4O2
• Molecular Weight: 1094.89 g/mol
• Exact Mass: 1094.40
• IUPAC Name: 12,25,42-triphenyl-29-[2-(4-phenylphenyl)phenyl]-21,33-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13(50),14(22),15,17,19,23,26,30,32(40),34,36,38,41(49),43,45,47-henicosaene
• SMILES: c1ccc(-c2ccc(-c3ccccc3N3c4cc5c(cc4B4c6ccccc6N(c6ccccc6)c6c4c3cc3oc4ccccc4c63)B3c4ccccc4N(c4ccccc4)c4c3c(cc3oc6ccccc6c43)N5c3ccccc3)cc2)cc1
• InChI: InChI=1S/C78H48B2N4O2/c1-5-23-49(24-6-1)50-41-43-51(44-42-50)55-31-13-18-36-62(55)84-66-46-65-60(45-61(66)80-59-35-17-20-38-64(59)83(54-29-11-4-12-30-54)78-74-57-33-15-22-40-70(57)86-72(74)48-68(84)76(78)80)79-58-34-16-19-37-63(58)82(53-27-9-3-10-28-53)77-73-56-32-14-21-39-69(56)85-71(73)47-67(75(77)79)81(65)52-25-7-2-8-26-52/h1-48H
• InChIKey: KBWIAJZOILQALA-UHFFFAOYSA-N
• XLogP: 16.98
• TPSA: 39.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1094.89
LogP ≤ 5	16.98
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 12,25,42-triphenyl-29-[2-(4-phenylphenyl)phenyl]-21,33-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13(50),14(22),15,17,19,23,26,30,32(40),34,36,38,41(49),43,45,47-henicosaene?

The IUPAC name of 12,25,42-triphenyl-29-[2-(4-phenylphenyl)phenyl]-21,33-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13(50),14(22),15,17,19,23,26,30,32(40),34,36,38,41(49),43,45,47-henicosaene (CID 164801857) is 12,25,42-triphenyl-29-[2-(4-phenylphenyl)phenyl]-21,33-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13(50),14(22),15,17,19,23,26,30,32(40),34,36,38,41(49),43,45,47-henicosaene.

What is the SMILES notation for 12,25,42-triphenyl-29-[2-(4-phenylphenyl)phenyl]-21,33-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13(50),14(22),15,17,19,23,26,30,32(40),34,36,38,41(49),43,45,47-henicosaene?

The canonical SMILES for 12,25,42-triphenyl-29-[2-(4-phenylphenyl)phenyl]-21,33-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13(50),14(22),15,17,19,23,26,30,32(40),34,36,38,41(49),43,45,47-henicosaene is c1ccc(-c2ccc(-c3ccccc3N3c4cc5c(cc4B4c6ccccc6N(c6ccccc6)c6c4c3cc3oc4ccccc4c63)B3c4ccccc4N(c4ccccc4)c4c3c(cc3oc6ccccc6c43)N5c3ccccc3)cc2)cc1.

What is the InChIKey of 12,25,42-triphenyl-29-[2-(4-phenylphenyl)phenyl]-21,33-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13(50),14(22),15,17,19,23,26,30,32(40),34,36,38,41(49),43,45,47-henicosaene?

The InChIKey is KBWIAJZOILQALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H48B2N4O2/c1-5-23-49(24-6-1)50-41-43-51(44-42-50)55-31-13-18-36-62(55)84-66-46-65-60(45-61(66)80-59-35-17-20-38-64(59)83(54-29-11-4-12-30-54)78-74-57-33-15-22-40-70(57)86-72(74)48-68(84)76(78)80)79-58-34-16-19-37-63(58)82(53-27-9-3-10-28-53)77-73-56-32-14-21-39-69(56)85-71(73)47-67(75(77)79)81(65)52-25-7-2-8-26-52/h1-48H.

What are the key properties of 12,25,42-triphenyl-29-[2-(4-phenylphenyl)phenyl]-21,33-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13(50),14(22),15,17,19,23,26,30,32(40),34,36,38,41(49),43,45,47-henicosaene?

12,25,42-triphenyl-29-[2-(4-phenylphenyl)phenyl]-21,33-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13(50),14(22),15,17,19,23,26,30,32(40),34,36,38,41(49),43,45,47-henicosaene has a molecular weight of 1094.89 g/mol, XLogP of 16.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12,25,42-triphenyl-29-[2-(4-phenylphenyl)phenyl]-21,33-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13(50),14(22),15,17,19,23,26,30,32(40),34,36,38,41(49),43,45,47-henicosaene is sourced from PubChem (CID 164801857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).