18,28-di(phenothiazin-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

C82H50B2N6O2S2 — CID 164791926

About 18,28-di(phenothiazin-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-di(phenothiazin-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 164791926) has the molecular formula C82H50B2N6O2S2 and a molecular weight of 1237.10 g/mol. Its IUPAC name is 18,28-di(phenothiazin-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-di(phenothiazin-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: 164791926
• Molecular Formula: C82H50B2N6O2S2
• Molecular Weight: 1237.10 g/mol
• Exact Mass: 1236.36
• IUPAC Name: 18,28-di(phenothiazin-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: c1ccc(N2c3cc4c(cc3B3c5oc6ccccc6c5N(c5ccccc5)c5cc(N6c7ccccc7Sc7ccccc76)cc2c53)B2c3oc5ccccc5c3N(c3ccccc3)c3cc(N5c6ccccc6Sc6ccccc65)cc(c32)N4c2ccccc2)cc1
• InChI: InChI=1S/C82H50B2N6O2S2/c1-5-25-51(26-6-1)85-65-50-66-60(49-59(65)83-77-67(85)45-55(87-61-35-15-21-41-73(61)93-74-42-22-16-36-62(74)87)47-69(77)89(53-29-9-3-10-30-53)79-57-33-13-19-39-71(57)91-81(79)83)84-78-68(86(66)52-27-7-2-8-28-52)46-56(88-63-37-17-23-43-75(63)94-76-44-24-18-38-64(76)88)48-70(78)90(54-31-11-4-12-32-54)80-58-34-14-20-40-72(58)92-82(80)84/h1-50H
• InChIKey: KKASWUNHDMZDOS-UHFFFAOYSA-N
• XLogP: 19.21
• TPSA: 45.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1237.10
LogP ≤ 5	19.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18,28-di(phenothiazin-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-di(phenothiazin-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 164791926) is 18,28-di(phenothiazin-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-di(phenothiazin-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-di(phenothiazin-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 c1ccc(N2c3cc4c(cc3B3c5oc6ccccc6c5N(c5ccccc5)c5cc(N6c7ccccc7Sc7ccccc76)cc2c53)B2c3oc5ccccc5c3N(c3ccccc3)c3cc(N5c6ccccc6Sc6ccccc65)cc(c32)N4c2ccccc2)cc1.

What is the InChIKey of 18,28-di(phenothiazin-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 KKASWUNHDMZDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H50B2N6O2S2/c1-5-25-51(26-6-1)85-65-50-66-60(49-59(65)83-77-67(85)45-55(87-61-35-15-21-41-73(61)93-74-42-22-16-36-62(74)87)47-69(77)89(53-29-9-3-10-30-53)79-57-33-13-19-39-71(57)91-81(79)83)84-78-68(86(66)52-27-7-2-8-28-52)46-56(88-63-37-17-23-43-75(63)94-76-44-24-18-38-64(76)88)48-70(78)90(54-31-11-4-12-32-54)80-58-34-14-20-40-72(58)92-82(80)84/h1-50H.

What are the key properties of 18,28-di(phenothiazin-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-di(phenothiazin-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 1237.10 g/mol, XLogP of 19.21, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 18,28-di(phenothiazin-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 164791926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).