18,28-bis(9,9-dimethylacridin-10-yl)-15,21,25,31-tetraphenyl-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(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene

C88H62B2N6O2 — CID 164791816

About 18,28-bis(9,9-dimethylacridin-10-yl)-15,21,25,31-tetraphenyl-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(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene

18,28-bis(9,9-dimethylacridin-10-yl)-15,21,25,31-tetraphenyl-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(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene (PubChem CID 164791816) has the molecular formula C88H62B2N6O2 and a molecular weight of 1257.13 g/mol. Its IUPAC name is 18,28-bis(9,9-dimethylacridin-10-yl)-15,21,25,31-tetraphenyl-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(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene.

Molecular Properties

• Compound Name: 18,28-bis(9,9-dimethylacridin-10-yl)-15,21,25,31-tetraphenyl-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(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene
• PubChem CID: 164791816
• Molecular Formula: C88H62B2N6O2
• Molecular Weight: 1257.13 g/mol
• Exact Mass: 1256.51
• IUPAC Name: 18,28-bis(9,9-dimethylacridin-10-yl)-15,21,25,31-tetraphenyl-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(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene
• SMILES: CC1(C)c2ccccc2N(c2cc3c4c(c2)N(c2ccccc2)c2c(oc5ccccc25)B4c2cc4c(cc2N3c2ccccc2)N(c2ccccc2)c2cc(N3c5ccccc5C(C)(C)c5ccccc53)cc3c2B4c2oc4ccccc4c2N3c2ccccc2)c2ccccc21
• InChI: InChI=1S/C88H62B2N6O2/c1-87(2)63-39-19-23-43-69(63)93(70-44-24-20-40-64(70)87)59-49-75-81-77(51-59)95(57-33-13-7-14-34-57)83-61-37-17-27-47-79(61)97-85(83)89(81)67-53-68-74(54-73(67)91(75)55-29-9-5-10-30-55)92(56-31-11-6-12-32-56)76-50-60(94-71-45-25-21-41-65(71)88(3,4)66-42-22-26-46-72(66)94)52-78-82(76)90(68)86-84(62-38-18-28-48-80(62)98-86)96(78)58-35-15-8-16-36-58/h5-54H,1-4H3
• InChIKey: QINLNWJBNIPOCL-UHFFFAOYSA-N
• XLogP: 19.56
• TPSA: 45.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1257.13
LogP ≤ 5	19.56
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 18,28-bis(9,9-dimethylacridin-10-yl)-15,21,25,31-tetraphenyl-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(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene?

The IUPAC name of 18,28-bis(9,9-dimethylacridin-10-yl)-15,21,25,31-tetraphenyl-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(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene (CID 164791816) is 18,28-bis(9,9-dimethylacridin-10-yl)-15,21,25,31-tetraphenyl-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(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene.

What is the SMILES notation for 18,28-bis(9,9-dimethylacridin-10-yl)-15,21,25,31-tetraphenyl-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(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene?

The canonical SMILES for 18,28-bis(9,9-dimethylacridin-10-yl)-15,21,25,31-tetraphenyl-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(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene is CC1(C)c2ccccc2N(c2cc3c4c(c2)N(c2ccccc2)c2c(oc5ccccc25)B4c2cc4c(cc2N3c2ccccc2)N(c2ccccc2)c2cc(N3c5ccccc5C(C)(C)c5ccccc53)cc3c2B4c2oc4ccccc4c2N3c2ccccc2)c2ccccc21.

What is the InChIKey of 18,28-bis(9,9-dimethylacridin-10-yl)-15,21,25,31-tetraphenyl-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(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene?

The InChIKey is QINLNWJBNIPOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H62B2N6O2/c1-87(2)63-39-19-23-43-69(63)93(70-44-24-20-40-64(70)87)59-49-75-81-77(51-59)95(57-33-13-7-14-34-57)83-61-37-17-27-47-79(61)97-85(83)89(81)67-53-68-74(54-73(67)91(75)55-29-9-5-10-30-55)92(56-31-11-6-12-32-56)76-50-60(94-71-45-25-21-41-65(71)88(3,4)66-42-22-26-46-72(66)94)52-78-82(76)90(68)86-84(62-38-18-28-48-80(62)98-86)96(78)58-35-15-8-16-36-58/h5-54H,1-4H3.

What are the key properties of 18,28-bis(9,9-dimethylacridin-10-yl)-15,21,25,31-tetraphenyl-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(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene?

18,28-bis(9,9-dimethylacridin-10-yl)-15,21,25,31-tetraphenyl-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(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene has a molecular weight of 1257.13 g/mol, XLogP of 19.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18,28-bis(9,9-dimethylacridin-10-yl)-15,21,25,31-tetraphenyl-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(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene is sourced from PubChem (CID 164791816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).