14,16,30,32-tetraoctoxy-7,23,35,39-tetrakis(2-phenylethynyl)-3,11,19,27-tetrazanonacyclo[27.3.1.13,6.15,9.18,11.113,17.119,22.121,25.124,27]tetraconta-1(33),5(39),6,8,13(37),14,16,21,23,25(35),29,31-dodecaene-4,10,20,26,34,36,38,40-octone

C100H100N4O12 — CID 101442047

IUPAC14,16,30,32-tetraoctoxy-7,23,35,39-tetrakis(2-phenylethynyl)-3,11,19,27-tetrazanonacyclo[27.3.1.13,6.15,9.18,11.113,17.119,22.121,25.124,27]tetraconta-1(33),5(39),6,8,13(37),14,16,21,23,25(35),29,31-dodecaene-4,10,20,26,34,36,38,40-octone
SMILESCCCCCCCCOc1cc(OCCCCCCCC)c2cc1Cn1c(=O)c3c(C#Cc4ccccc4)c4c(=O)n(c(=O)c4c(C#Cc4ccccc4)c3c1=O)Cc1cc(c(OCCCCCCCC)cc1OCCCCCCCC)Cn1c(=O)c3c(C#Cc4ccccc4)c4c(=O)n(c(=O)c4c(C#Cc4ccccc4)c3c1=O)C2
InChIInChI=1S/C100H100N4O12/c1-5-9-13-17-21-37-57-113-81-63-82(114-58-38-22-18-14-10-6-2)74-61-73(81)65-101-93(105)85-77(53-49-69-41-29-25-30-42-69)87-88(78(86(85)94(101)106)54-50-70-43-31-26-32-44-70)98(110)103(97(87)109)67-75-62-76(84(116-60-40-24-20-16-12-8-4)64-83(75)115-59-39-23-19-15-11-7-3)68-104-99(111)91-79(55-51-71-45-33-27-34-46-71)89-90(96(108)102(66-74)95(89)107)80(92(91)100(104)112)56-52-72-47-35-28-36-48-72/h25-36,41-48,61-64H,5-24,37-40,57-60,65-68H2,1-4H3
InChIKeyWKPXWISTUAZBAR-UHFFFAOYSA-N
MW1549.92 g/mol
LogP17.20
Rot. Bonds32

About 14,16,30,32-tetraoctoxy-7,23,35,39-tetrakis(2-phenylethynyl)-3,11,19,27-tetrazanonacyclo[27.3.1.13,6.15,9.18,11.113,17.119,22.121,25.124,27]tetraconta-1(33),5(39),6,8,13(37),14,16,21,23,25(35),29,31-dodecaene-4,10,20,26,34,36,38,40-octone

14,16,30,32-tetraoctoxy-7,23,35,39-tetrakis(2-phenylethynyl)-3,11,19,27-tetrazanonacyclo[27.3.1.13,6.15,9.18,11.113,17.119,22.121,25.124,27]tetraconta-1(33),5(39),6,8,13(37),14,16,21,23,25(35),29,31-dodecaene-4,10,20,26,34,36,38,40-octone (PubChem CID 101442047) has the molecular formula C100H100N4O12 and a molecular weight of 1549.92 g/mol. Its IUPAC name is 14,16,30,32-tetraoctoxy-7,23,35,39-tetrakis(2-phenylethynyl)-3,11,19,27-tetrazanonacyclo[27.3.1.13,6.15,9.18,11.113,17.119,22.121,25.124,27]tetraconta-1(33),5(39),6,8,13(37),14,16,21,23,25(35),29,31-dodecaene-4,10,20,26,34,36,38,40-octone.

Molecular Properties

Compound Name14,16,30,32-tetraoctoxy-7,23,35,39-tetrakis(2-phenylethynyl)-3,11,19,27-tetrazanonacyclo[27.3.1.13,6.15,9.18,11.113,17.119,22.121,25.124,27]tetraconta-1(33),5(39),6,8,13(37),14,16,21,23,25(35),29,31-dodecaene-4,10,20,26,34,36,38,40-octone
PubChem CID101442047
Molecular FormulaC100H100N4O12
Molecular Weight1549.92 g/mol
Exact Mass1548.73
IUPAC Name14,16,30,32-tetraoctoxy-7,23,35,39-tetrakis(2-phenylethynyl)-3,11,19,27-tetrazanonacyclo[27.3.1.13,6.15,9.18,11.113,17.119,22.121,25.124,27]tetraconta-1(33),5(39),6,8,13(37),14,16,21,23,25(35),29,31-dodecaene-4,10,20,26,34,36,38,40-octone
SMILESCCCCCCCCOc1cc(OCCCCCCCC)c2cc1Cn1c(=O)c3c(C#Cc4ccccc4)c4c(=O)n(c(=O)c4c(C#Cc4ccccc4)c3c1=O)Cc1cc(c(OCCCCCCCC)cc1OCCCCCCCC)Cn1c(=O)c3c(C#Cc4ccccc4)c4c(=O)n(c(=O)c4c(C#Cc4ccccc4)c3c1=O)C2
InChIInChI=1S/C100H100N4O12/c1-5-9-13-17-21-37-57-113-81-63-82(114-58-38-22-18-14-10-6-2)74-61-73(81)65-101-93(105)85-77(53-49-69-41-29-25-30-42-69)87-88(78(86(85)94(101)106)54-50-70-43-31-26-32-44-70)98(110)103(97(87)109)67-75-62-76(84(116-60-40-24-20-16-12-8-4)64-83(75)115-59-39-23-19-15-11-7-3)68-104-99(111)91-79(55-51-71-45-33-27-34-46-71)89-90(96(108)102(66-74)95(89)107)80(92(91)100(104)112)56-52-72-47-35-28-36-48-72/h25-36,41-48,61-64H,5-24,37-40,57-60,65-68H2,1-4H3
InChIKeyWKPXWISTUAZBAR-UHFFFAOYSA-N
XLogP17.20
TPSA193.20 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001549.92
LogP ≤ 517.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 14,16,30,32-tetraoctoxy-7,23,35,39-tetrakis(2-phenylethynyl)-3,11,19,27-tetrazanonacyclo[27.3.1.13,6.15,9.18,11.113,17.119,22.121,25.124,27]tetraconta-1(33),5(39),6,8,13(37),14,16,21,23,25(35),29,31-dodecaene-4,10,20,26,34,36,38,40-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,16,30,32-tetraoctoxy-7,23,35,39-tetrakis(2-phenylethynyl)-3,11,19,27-tetrazanonacyclo[27.3.1.13,6.15,9.18,11.113,17.119,22.121,25.124,27]tetraconta-1(33),5(39),6,8,13(37),14,16,21,23,25(35),29,31-dodecaene-4,10,20,26,34,36,38,40-octone?
The IUPAC name of 14,16,30,32-tetraoctoxy-7,23,35,39-tetrakis(2-phenylethynyl)-3,11,19,27-tetrazanonacyclo[27.3.1.13,6.15,9.18,11.113,17.119,22.121,25.124,27]tetraconta-1(33),5(39),6,8,13(37),14,16,21,23,25(35),29,31-dodecaene-4,10,20,26,34,36,38,40-octone (CID 101442047) is 14,16,30,32-tetraoctoxy-7,23,35,39-tetrakis(2-phenylethynyl)-3,11,19,27-tetrazanonacyclo[27.3.1.13,6.15,9.18,11.113,17.119,22.121,25.124,27]tetraconta-1(33),5(39),6,8,13(37),14,16,21,23,25(35),29,31-dodecaene-4,10,20,26,34,36,38,40-octone.
What is the SMILES notation for 14,16,30,32-tetraoctoxy-7,23,35,39-tetrakis(2-phenylethynyl)-3,11,19,27-tetrazanonacyclo[27.3.1.13,6.15,9.18,11.113,17.119,22.121,25.124,27]tetraconta-1(33),5(39),6,8,13(37),14,16,21,23,25(35),29,31-dodecaene-4,10,20,26,34,36,38,40-octone?
The canonical SMILES for 14,16,30,32-tetraoctoxy-7,23,35,39-tetrakis(2-phenylethynyl)-3,11,19,27-tetrazanonacyclo[27.3.1.13,6.15,9.18,11.113,17.119,22.121,25.124,27]tetraconta-1(33),5(39),6,8,13(37),14,16,21,23,25(35),29,31-dodecaene-4,10,20,26,34,36,38,40-octone is CCCCCCCCOc1cc(OCCCCCCCC)c2cc1Cn1c(=O)c3c(C#Cc4ccccc4)c4c(=O)n(c(=O)c4c(C#Cc4ccccc4)c3c1=O)Cc1cc(c(OCCCCCCCC)cc1OCCCCCCCC)Cn1c(=O)c3c(C#Cc4ccccc4)c4c(=O)n(c(=O)c4c(C#Cc4ccccc4)c3c1=O)C2.
What is the InChIKey of 14,16,30,32-tetraoctoxy-7,23,35,39-tetrakis(2-phenylethynyl)-3,11,19,27-tetrazanonacyclo[27.3.1.13,6.15,9.18,11.113,17.119,22.121,25.124,27]tetraconta-1(33),5(39),6,8,13(37),14,16,21,23,25(35),29,31-dodecaene-4,10,20,26,34,36,38,40-octone?
The InChIKey is WKPXWISTUAZBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H100N4O12/c1-5-9-13-17-21-37-57-113-81-63-82(114-58-38-22-18-14-10-6-2)74-61-73(81)65-101-93(105)85-77(53-49-69-41-29-25-30-42-69)87-88(78(86(85)94(101)106)54-50-70-43-31-26-32-44-70)98(110)103(97(87)109)67-75-62-76(84(116-60-40-24-20-16-12-8-4)64-83(75)115-59-39-23-19-15-11-7-3)68-104-99(111)91-79(55-51-71-45-33-27-34-46-71)89-90(96(108)102(66-74)95(89)107)80(92(91)100(104)112)56-52-72-47-35-28-36-48-72/h25-36,41-48,61-64H,5-24,37-40,57-60,65-68H2,1-4H3.
What are the key properties of 14,16,30,32-tetraoctoxy-7,23,35,39-tetrakis(2-phenylethynyl)-3,11,19,27-tetrazanonacyclo[27.3.1.13,6.15,9.18,11.113,17.119,22.121,25.124,27]tetraconta-1(33),5(39),6,8,13(37),14,16,21,23,25(35),29,31-dodecaene-4,10,20,26,34,36,38,40-octone?
14,16,30,32-tetraoctoxy-7,23,35,39-tetrakis(2-phenylethynyl)-3,11,19,27-tetrazanonacyclo[27.3.1.13,6.15,9.18,11.113,17.119,22.121,25.124,27]tetraconta-1(33),5(39),6,8,13(37),14,16,21,23,25(35),29,31-dodecaene-4,10,20,26,34,36,38,40-octone has a molecular weight of 1549.92 g/mol, XLogP of 17.20, 32 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 14,16,30,32-tetraoctoxy-7,23,35,39-tetrakis(2-phenylethynyl)-3,11,19,27-tetrazanonacyclo[27.3.1.13,6.15,9.18,11.113,17.119,22.121,25.124,27]tetraconta-1(33),5(39),6,8,13(37),14,16,21,23,25(35),29,31-dodecaene-4,10,20,26,34,36,38,40-octone is sourced from PubChem (CID 101442047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).