N,N-bis(3,5-dimethylphenyl)-22,28-bis(2-methylphenyl)-4,18-dioxa-32,46-dithia-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaen-25-amine

C72H52B3N3O2S2 — CID 169037816

About N,N-bis(3,5-dimethylphenyl)-22,28-bis(2-methylphenyl)-4,18-dioxa-32,46-dithia-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaen-25-amine

N,N-bis(3,5-dimethylphenyl)-22,28-bis(2-methylphenyl)-4,18-dioxa-32,46-dithia-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaen-25-amine (PubChem CID 169037816) has the molecular formula C72H52B3N3O2S2 and a molecular weight of 1087.80 g/mol. Its IUPAC name is N,N-bis(3,5-dimethylphenyl)-22,28-bis(2-methylphenyl)-4,18-dioxa-32,46-dithia-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaen-25-amine.

Molecular Properties

• Compound Name: N,N-bis(3,5-dimethylphenyl)-22,28-bis(2-methylphenyl)-4,18-dioxa-32,46-dithia-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaen-25-amine
• PubChem CID: 169037816
• Molecular Formula: C72H52B3N3O2S2
• Molecular Weight: 1087.80 g/mol
• Exact Mass: 1087.38
• IUPAC Name: N,N-bis(3,5-dimethylphenyl)-22,28-bis(2-methylphenyl)-4,18-dioxa-32,46-dithia-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaen-25-amine
• SMILES: Cc1cc(C)cc(N(c2cc(C)cc(C)c2)c2cc3c4c(c2)N(c2ccccc2C)c2cc5c6c(c2B4c2c(cc4c7c2Oc2ccccc2B7c2ccccc2O4)N3c2ccccc2C)Sc2ccccc2B6c2ccccc2S5)c1
• InChI: InChI=1S/C72H52B3N3O2S2/c1-41-31-42(2)34-47(33-41)76(48-35-43(3)32-44(4)36-48)49-37-56-66-57(38-49)78(55-26-14-8-20-46(55)6)59-40-65-70-72(82-64-30-18-12-24-53(64)74(70)52-23-11-17-29-63(52)81-65)68(59)75(66)67-58(77(56)54-25-13-7-19-45(54)5)39-62-69-71(67)80-61-28-16-10-22-51(61)73(69)50-21-9-15-27-60(50)79-62/h7-40H,1-6H3
• InChIKey: OLSJPSCEQHPWTN-UHFFFAOYSA-N
• XLogP: 13.26
• TPSA: 28.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.80
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(3,5-dimethylphenyl)-22,28-bis(2-methylphenyl)-4,18-dioxa-32,46-dithia-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaen-25-amine?

The IUPAC name of N,N-bis(3,5-dimethylphenyl)-22,28-bis(2-methylphenyl)-4,18-dioxa-32,46-dithia-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaen-25-amine (CID 169037816) is N,N-bis(3,5-dimethylphenyl)-22,28-bis(2-methylphenyl)-4,18-dioxa-32,46-dithia-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaen-25-amine.

What is the SMILES notation for N,N-bis(3,5-dimethylphenyl)-22,28-bis(2-methylphenyl)-4,18-dioxa-32,46-dithia-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaen-25-amine?

The canonical SMILES for N,N-bis(3,5-dimethylphenyl)-22,28-bis(2-methylphenyl)-4,18-dioxa-32,46-dithia-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaen-25-amine is Cc1cc(C)cc(N(c2cc(C)cc(C)c2)c2cc3c4c(c2)N(c2ccccc2C)c2cc5c6c(c2B4c2c(cc4c7c2Oc2ccccc2B7c2ccccc2O4)N3c2ccccc2C)Sc2ccccc2B6c2ccccc2S5)c1.

What is the InChIKey of N,N-bis(3,5-dimethylphenyl)-22,28-bis(2-methylphenyl)-4,18-dioxa-32,46-dithia-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaen-25-amine?

The InChIKey is OLSJPSCEQHPWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H52B3N3O2S2/c1-41-31-42(2)34-47(33-41)76(48-35-43(3)32-44(4)36-48)49-37-56-66-57(38-49)78(55-26-14-8-20-46(55)6)59-40-65-70-72(82-64-30-18-12-24-53(64)74(70)52-23-11-17-29-63(52)81-65)68(59)75(66)67-58(77(56)54-25-13-7-19-45(54)5)39-62-69-71(67)80-61-28-16-10-22-51(61)73(69)50-21-9-15-27-60(50)79-62/h7-40H,1-6H3.

What are the key properties of N,N-bis(3,5-dimethylphenyl)-22,28-bis(2-methylphenyl)-4,18-dioxa-32,46-dithia-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaen-25-amine?

N,N-bis(3,5-dimethylphenyl)-22,28-bis(2-methylphenyl)-4,18-dioxa-32,46-dithia-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaen-25-amine has a molecular weight of 1087.80 g/mol, XLogP of 13.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(3,5-dimethylphenyl)-22,28-bis(2-methylphenyl)-4,18-dioxa-32,46-dithia-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaen-25-amine is sourced from PubChem (CID 169037816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).