18,27-di(phenoxazin-10-yl)-15,30-diphenyl-7,21,24,38-tetraoxa-3-thia-15,30-diaza-1,5-diboraundecacyclo[23.14.1.15,16.02,23.04,22.06,14.08,13.029,40.031,39.032,37.020,41]hentetraconta-2(23),4(22),6(14),8,10,12,16(41),17,19,25,27,29(40),31(39),32,34,36-hexadecaene

C68H38B2N4O6S — CID 169045978

About 18,27-di(phenoxazin-10-yl)-15,30-diphenyl-7,21,24,38-tetraoxa-3-thia-15,30-diaza-1,5-diboraundecacyclo[23.14.1.15,16.02,23.04,22.06,14.08,13.029,40.031,39.032,37.020,41]hentetraconta-2(23),4(22),6(14),8,10,12,16(41),17,19,25,27,29(40),31(39),32,34,36-hexadecaene

18,27-di(phenoxazin-10-yl)-15,30-diphenyl-7,21,24,38-tetraoxa-3-thia-15,30-diaza-1,5-diboraundecacyclo[23.14.1.15,16.02,23.04,22.06,14.08,13.029,40.031,39.032,37.020,41]hentetraconta-2(23),4(22),6(14),8,10,12,16(41),17,19,25,27,29(40),31(39),32,34,36-hexadecaene (PubChem CID 169045978) has the molecular formula C68H38B2N4O6S and a molecular weight of 1060.77 g/mol. Its IUPAC name is 18,27-di(phenoxazin-10-yl)-15,30-diphenyl-7,21,24,38-tetraoxa-3-thia-15,30-diaza-1,5-diboraundecacyclo[23.14.1.15,16.02,23.04,22.06,14.08,13.029,40.031,39.032,37.020,41]hentetraconta-2(23),4(22),6(14),8,10,12,16(41),17,19,25,27,29(40),31(39),32,34,36-hexadecaene.

Molecular Properties

• Compound Name: 18,27-di(phenoxazin-10-yl)-15,30-diphenyl-7,21,24,38-tetraoxa-3-thia-15,30-diaza-1,5-diboraundecacyclo[23.14.1.15,16.02,23.04,22.06,14.08,13.029,40.031,39.032,37.020,41]hentetraconta-2(23),4(22),6(14),8,10,12,16(41),17,19,25,27,29(40),31(39),32,34,36-hexadecaene
• PubChem CID: 169045978
• Molecular Formula: C68H38B2N4O6S
• Molecular Weight: 1060.77 g/mol
• Exact Mass: 1060.27
• IUPAC Name: 18,27-di(phenoxazin-10-yl)-15,30-diphenyl-7,21,24,38-tetraoxa-3-thia-15,30-diaza-1,5-diboraundecacyclo[23.14.1.15,16.02,23.04,22.06,14.08,13.029,40.031,39.032,37.020,41]hentetraconta-2(23),4(22),6(14),8,10,12,16(41),17,19,25,27,29(40),31(39),32,34,36-hexadecaene
• SMILES: c1ccc(N2c3cc(N4c5ccccc5Oc5ccccc54)cc4c3B(c3oc5ccccc5c32)c2sc3c(c2O4)Oc2cc(N4c5ccccc5Oc5ccccc54)cc4c2B3c2oc3ccccc3c2N4c2ccccc2)cc1
• InChI: InChI=1S/C68H38B2N4O6S/c1-3-19-39(20-4-1)73-49-35-41(71-45-25-9-15-31-53(45)75-54-32-16-10-26-46(54)71)37-57-59(49)69(65-61(73)43-23-7-13-29-51(43)79-65)67-63(77-57)64-68(81-67)70-60-50(74(40-21-5-2-6-22-40)62-44-24-8-14-30-52(44)80-66(62)70)36-42(38-58(60)78-64)72-47-27-11-17-33-55(47)76-56-34-18-12-28-48(56)72/h1-38H
• InChIKey: FGYBPJMXVBOUEL-UHFFFAOYSA-N
• XLogP: 15.20
• TPSA: 76.16 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.77
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18,27-di(phenoxazin-10-yl)-15,30-diphenyl-7,21,24,38-tetraoxa-3-thia-15,30-diaza-1,5-diboraundecacyclo[23.14.1.15,16.02,23.04,22.06,14.08,13.029,40.031,39.032,37.020,41]hentetraconta-2(23),4(22),6(14),8,10,12,16(41),17,19,25,27,29(40),31(39),32,34,36-hexadecaene?

The IUPAC name of 18,27-di(phenoxazin-10-yl)-15,30-diphenyl-7,21,24,38-tetraoxa-3-thia-15,30-diaza-1,5-diboraundecacyclo[23.14.1.15,16.02,23.04,22.06,14.08,13.029,40.031,39.032,37.020,41]hentetraconta-2(23),4(22),6(14),8,10,12,16(41),17,19,25,27,29(40),31(39),32,34,36-hexadecaene (CID 169045978) is 18,27-di(phenoxazin-10-yl)-15,30-diphenyl-7,21,24,38-tetraoxa-3-thia-15,30-diaza-1,5-diboraundecacyclo[23.14.1.15,16.02,23.04,22.06,14.08,13.029,40.031,39.032,37.020,41]hentetraconta-2(23),4(22),6(14),8,10,12,16(41),17,19,25,27,29(40),31(39),32,34,36-hexadecaene.

What is the SMILES notation for 18,27-di(phenoxazin-10-yl)-15,30-diphenyl-7,21,24,38-tetraoxa-3-thia-15,30-diaza-1,5-diboraundecacyclo[23.14.1.15,16.02,23.04,22.06,14.08,13.029,40.031,39.032,37.020,41]hentetraconta-2(23),4(22),6(14),8,10,12,16(41),17,19,25,27,29(40),31(39),32,34,36-hexadecaene?

The canonical SMILES for 18,27-di(phenoxazin-10-yl)-15,30-diphenyl-7,21,24,38-tetraoxa-3-thia-15,30-diaza-1,5-diboraundecacyclo[23.14.1.15,16.02,23.04,22.06,14.08,13.029,40.031,39.032,37.020,41]hentetraconta-2(23),4(22),6(14),8,10,12,16(41),17,19,25,27,29(40),31(39),32,34,36-hexadecaene is c1ccc(N2c3cc(N4c5ccccc5Oc5ccccc54)cc4c3B(c3oc5ccccc5c32)c2sc3c(c2O4)Oc2cc(N4c5ccccc5Oc5ccccc54)cc4c2B3c2oc3ccccc3c2N4c2ccccc2)cc1.

What is the InChIKey of 18,27-di(phenoxazin-10-yl)-15,30-diphenyl-7,21,24,38-tetraoxa-3-thia-15,30-diaza-1,5-diboraundecacyclo[23.14.1.15,16.02,23.04,22.06,14.08,13.029,40.031,39.032,37.020,41]hentetraconta-2(23),4(22),6(14),8,10,12,16(41),17,19,25,27,29(40),31(39),32,34,36-hexadecaene?

The InChIKey is FGYBPJMXVBOUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H38B2N4O6S/c1-3-19-39(20-4-1)73-49-35-41(71-45-25-9-15-31-53(45)75-54-32-16-10-26-46(54)71)37-57-59(49)69(65-61(73)43-23-7-13-29-51(43)79-65)67-63(77-57)64-68(81-67)70-60-50(74(40-21-5-2-6-22-40)62-44-24-8-14-30-52(44)80-66(62)70)36-42(38-58(60)78-64)72-47-27-11-17-33-55(47)76-56-34-18-12-28-48(56)72/h1-38H.

What are the key properties of 18,27-di(phenoxazin-10-yl)-15,30-diphenyl-7,21,24,38-tetraoxa-3-thia-15,30-diaza-1,5-diboraundecacyclo[23.14.1.15,16.02,23.04,22.06,14.08,13.029,40.031,39.032,37.020,41]hentetraconta-2(23),4(22),6(14),8,10,12,16(41),17,19,25,27,29(40),31(39),32,34,36-hexadecaene?

18,27-di(phenoxazin-10-yl)-15,30-diphenyl-7,21,24,38-tetraoxa-3-thia-15,30-diaza-1,5-diboraundecacyclo[23.14.1.15,16.02,23.04,22.06,14.08,13.029,40.031,39.032,37.020,41]hentetraconta-2(23),4(22),6(14),8,10,12,16(41),17,19,25,27,29(40),31(39),32,34,36-hexadecaene has a molecular weight of 1060.77 g/mol, XLogP of 15.20, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 18,27-di(phenoxazin-10-yl)-15,30-diphenyl-7,21,24,38-tetraoxa-3-thia-15,30-diaza-1,5-diboraundecacyclo[23.14.1.15,16.02,23.04,22.06,14.08,13.029,40.031,39.032,37.020,41]hentetraconta-2(23),4(22),6(14),8,10,12,16(41),17,19,25,27,29(40),31(39),32,34,36-hexadecaene is sourced from PubChem (CID 169045978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).