11-[4-(11,19-diphenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaene-15,9'-thioxanthene]-7-yl)phenyl]-19-phenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene-15,9'-xanthene]

C98H58N4OS — CID 139524636

About 11-[4-(11,19-diphenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaene-15,9'-thioxanthene]-7-yl)phenyl]-19-phenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene-15,9'-xanthene]

11-[4-(11,19-diphenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaene-15,9'-thioxanthene]-7-yl)phenyl]-19-phenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene-15,9'-xanthene] (PubChem CID 139524636) has the molecular formula C98H58N4OS and a molecular weight of 1339.64 g/mol. Its IUPAC name is 11-[4-(11,19-diphenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaene-15,9'-thioxanthene]-7-yl)phenyl]-19-phenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene-15,9'-xanthene].

Molecular Properties

• Compound Name: 11-[4-(11,19-diphenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaene-15,9'-thioxanthene]-7-yl)phenyl]-19-phenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene-15,9'-xanthene]
• PubChem CID: 139524636
• Molecular Formula: C98H58N4OS
• Molecular Weight: 1339.64 g/mol
• Exact Mass: 1338.43
• IUPAC Name: 11-[4-(11,19-diphenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaene-15,9'-thioxanthene]-7-yl)phenyl]-19-phenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene-15,9'-xanthene]
• SMILES: c1ccc(-n2c3ccccc3c3cc4c(cc32)C2(c3ccccc3Oc3ccccc32)c2cc3c(cc2-4)c2ccccc2n3-c2ccc(-c3ccc4c(c3)c3cc5c(cc3n4-c3ccccc3)C3(c4ccccc4Sc4ccccc43)c3cc4c(cc3-5)c3ccccc3n4-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C98H58N4OS/c1-4-24-61(25-5-1)99-85-37-17-10-30-65(85)73-51-68-69-52-75-67-32-12-19-39-87(67)102(91(75)56-82(69)97(81(68)55-89(73)99)77-33-13-20-40-93(77)103-94-41-21-14-34-78(94)97)64-47-44-59(45-48-64)60-46-49-88-72(50-60)76-54-71-70-53-74-66-31-11-18-38-86(66)100(62-26-6-2-7-27-62)90(74)57-83(70)98(84(71)58-92(76)101(88)63-28-8-3-9-29-63)79-35-15-22-42-95(79)104-96-43-23-16-36-80(96)98/h1-58H
• InChIKey: NWLXGWNZTHVIMH-UHFFFAOYSA-N
• XLogP: 25.04
• TPSA: 28.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1339.64
LogP ≤ 5	25.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 11-[4-(11,19-diphenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaene-15,9'-thioxanthene]-7-yl)phenyl]-19-phenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene-15,9'-xanthene]?

The IUPAC name of 11-[4-(11,19-diphenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaene-15,9'-thioxanthene]-7-yl)phenyl]-19-phenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene-15,9'-xanthene] (CID 139524636) is 11-[4-(11,19-diphenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaene-15,9'-thioxanthene]-7-yl)phenyl]-19-phenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene-15,9'-xanthene].

What is the SMILES notation for 11-[4-(11,19-diphenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaene-15,9'-thioxanthene]-7-yl)phenyl]-19-phenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene-15,9'-xanthene]?

The canonical SMILES for 11-[4-(11,19-diphenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaene-15,9'-thioxanthene]-7-yl)phenyl]-19-phenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene-15,9'-xanthene] is c1ccc(-n2c3ccccc3c3cc4c(cc32)C2(c3ccccc3Oc3ccccc32)c2cc3c(cc2-4)c2ccccc2n3-c2ccc(-c3ccc4c(c3)c3cc5c(cc3n4-c3ccccc3)C3(c4ccccc4Sc4ccccc43)c3cc4c(cc3-5)c3ccccc3n4-c3ccccc3)cc2)cc1.

What is the InChIKey of 11-[4-(11,19-diphenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaene-15,9'-thioxanthene]-7-yl)phenyl]-19-phenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene-15,9'-xanthene]?

The InChIKey is NWLXGWNZTHVIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H58N4OS/c1-4-24-61(25-5-1)99-85-37-17-10-30-65(85)73-51-68-69-52-75-67-32-12-19-39-87(67)102(91(75)56-82(69)97(81(68)55-89(73)99)77-33-13-20-40-93(77)103-94-41-21-14-34-78(94)97)64-47-44-59(45-48-64)60-46-49-88-72(50-60)76-54-71-70-53-74-66-31-11-18-38-86(66)100(62-26-6-2-7-27-62)90(74)57-83(70)98(84(71)58-92(76)101(88)63-28-8-3-9-29-63)79-35-15-22-42-95(79)104-96-43-23-16-36-80(96)98/h1-58H.

What are the key properties of 11-[4-(11,19-diphenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaene-15,9'-thioxanthene]-7-yl)phenyl]-19-phenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene-15,9'-xanthene]?

11-[4-(11,19-diphenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaene-15,9'-thioxanthene]-7-yl)phenyl]-19-phenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene-15,9'-xanthene] has a molecular weight of 1339.64 g/mol, XLogP of 25.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(11,19-diphenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaene-15,9'-thioxanthene]-7-yl)phenyl]-19-phenylspiro[11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene-15,9'-xanthene] is sourced from PubChem (CID 139524636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).