28-cyclohexyl-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine

C76H55B2N5O2 — CID 164791778

About 28-cyclohexyl-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine

28-cyclohexyl-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine (PubChem CID 164791778) has the molecular formula C76H55B2N5O2 and a molecular weight of 1091.93 g/mol. Its IUPAC name is 28-cyclohexyl-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine.

Molecular Properties

• Compound Name: 28-cyclohexyl-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine
• PubChem CID: 164791778
• Molecular Formula: C76H55B2N5O2
• Molecular Weight: 1091.93 g/mol
• Exact Mass: 1091.45
• IUPAC Name: 28-cyclohexyl-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2c(oc5ccccc25)B4c2cc4c(cc2N3c2ccccc2)N(c2ccccc2)c2cc(C3CCCCC3)cc3c2B4c2oc4ccccc4c2N3c2ccccc2)cc1
• InChI: InChI=1S/C76H55B2N5O2/c1-8-26-50(27-9-1)51-44-65-71-66(45-51)82(56-36-18-6-19-37-56)73-59-40-22-24-42-69(59)84-75(73)77(71)61-48-62-64(49-63(61)80(65)54-32-14-4-15-33-54)81(55-34-16-5-17-35-55)67-46-58(79(52-28-10-2-11-29-52)53-30-12-3-13-31-53)47-68-72(67)78(62)76-74(60-41-23-25-43-70(60)85-76)83(68)57-38-20-7-21-39-57/h2-7,10-25,28-50H,1,8-9,26-27H2
• InChIKey: ZPTPZBITKJRUKQ-UHFFFAOYSA-N
• XLogP: 16.86
• TPSA: 42.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.93
LogP ≤ 5	16.86
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 28-cyclohexyl-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine?

The IUPAC name of 28-cyclohexyl-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine (CID 164791778) is 28-cyclohexyl-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine.

What is the SMILES notation for 28-cyclohexyl-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine?

The canonical SMILES for 28-cyclohexyl-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2c(oc5ccccc25)B4c2cc4c(cc2N3c2ccccc2)N(c2ccccc2)c2cc(C3CCCCC3)cc3c2B4c2oc4ccccc4c2N3c2ccccc2)cc1.

What is the InChIKey of 28-cyclohexyl-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine?

The InChIKey is ZPTPZBITKJRUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H55B2N5O2/c1-8-26-50(27-9-1)51-44-65-71-66(45-51)82(56-36-18-6-19-37-56)73-59-40-22-24-42-69(59)84-75(73)77(71)61-48-62-64(49-63(61)80(65)54-32-14-4-15-33-54)81(55-34-16-5-17-35-55)67-46-58(79(52-28-10-2-11-29-52)53-30-12-3-13-31-53)47-68-72(67)78(62)76-74(60-41-23-25-43-70(60)85-76)83(68)57-38-20-7-21-39-57/h2-7,10-25,28-50H,1,8-9,26-27H2.

What are the key properties of 28-cyclohexyl-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine?

28-cyclohexyl-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine has a molecular weight of 1091.93 g/mol, XLogP of 16.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 28-cyclohexyl-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine is sourced from PubChem (CID 164791778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).