2,7,15,20-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-2,7,15,20-tetrazaheptacyclo[19.5.3.38,14.23,6.216,19.024,28.011,33]hexatriaconta-1(27),3(36),4,6(35),8(34),9,11(33),12,14(32),16,18,21(29),22,24(28),25,30-hexadecaene

C108H104N4O8 — CID 139419442

IUPAC2,7,15,20-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-2,7,15,20-tetrazaheptacyclo[19.5.3.38,14.23,6.216,19.024,28.011,33]hexatriaconta-1(27),3(36),4,6(35),8(34),9,11(33),12,14(32),16,18,21(29),22,24(28),25,30-hexadecaene
SMILESC=Cc1ccc(OCCCCOCc2ccc(-n3c4ccc(cc4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4ccc5ccc(cc5c4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4ccc(cc4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4ccc5ccc3cc5c4)cc2)cc1
InChIInChI=1S/C108H104N4O8/c1-5-81-25-57-105(58-26-81)117-69-13-9-65-113-77-85-17-37-93(38-18-85)109-97-49-51-98(52-50-97)110(94-39-19-86(20-40-94)78-114-66-10-14-70-118-106-59-27-82(6-2)28-60-106)103-47-35-90-36-48-104(76-92(90)75-103)112(96-43-23-88(24-44-96)80-116-68-12-16-72-120-108-63-31-84(8-4)32-64-108)100-55-53-99(54-56-100)111(102-46-34-89-33-45-101(109)73-91(89)74-102)95-41-21-87(22-42-95)79-115-67-11-15-71-119-107-61-29-83(7-3)30-62-107/h5-8,17-64,73-76H,1-4,9-16,65-72,77-80H2
InChIKeyODDBEBGMAPUFGV-UHFFFAOYSA-N
MW1586.04 g/mol
LogP26.65
Rot. Bonds40

About 2,7,15,20-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-2,7,15,20-tetrazaheptacyclo[19.5.3.38,14.23,6.216,19.024,28.011,33]hexatriaconta-1(27),3(36),4,6(35),8(34),9,11(33),12,14(32),16,18,21(29),22,24(28),25,30-hexadecaene

2,7,15,20-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-2,7,15,20-tetrazaheptacyclo[19.5.3.38,14.23,6.216,19.024,28.011,33]hexatriaconta-1(27),3(36),4,6(35),8(34),9,11(33),12,14(32),16,18,21(29),22,24(28),25,30-hexadecaene (PubChem CID 139419442) has the molecular formula C108H104N4O8 and a molecular weight of 1586.04 g/mol. Its IUPAC name is 2,7,15,20-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-2,7,15,20-tetrazaheptacyclo[19.5.3.38,14.23,6.216,19.024,28.011,33]hexatriaconta-1(27),3(36),4,6(35),8(34),9,11(33),12,14(32),16,18,21(29),22,24(28),25,30-hexadecaene.

Molecular Properties

Compound Name2,7,15,20-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-2,7,15,20-tetrazaheptacyclo[19.5.3.38,14.23,6.216,19.024,28.011,33]hexatriaconta-1(27),3(36),4,6(35),8(34),9,11(33),12,14(32),16,18,21(29),22,24(28),25,30-hexadecaene
PubChem CID139419442
Molecular FormulaC108H104N4O8
Molecular Weight1586.04 g/mol
Exact Mass1584.79
IUPAC Name2,7,15,20-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-2,7,15,20-tetrazaheptacyclo[19.5.3.38,14.23,6.216,19.024,28.011,33]hexatriaconta-1(27),3(36),4,6(35),8(34),9,11(33),12,14(32),16,18,21(29),22,24(28),25,30-hexadecaene
SMILESC=Cc1ccc(OCCCCOCc2ccc(-n3c4ccc(cc4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4ccc5ccc(cc5c4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4ccc(cc4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4ccc5ccc3cc5c4)cc2)cc1
InChIInChI=1S/C108H104N4O8/c1-5-81-25-57-105(58-26-81)117-69-13-9-65-113-77-85-17-37-93(38-18-85)109-97-49-51-98(52-50-97)110(94-39-19-86(20-40-94)78-114-66-10-14-70-118-106-59-27-82(6-2)28-60-106)103-47-35-90-36-48-104(76-92(90)75-103)112(96-43-23-88(24-44-96)80-116-68-12-16-72-120-108-63-31-84(8-4)32-64-108)100-55-53-99(54-56-100)111(102-46-34-89-33-45-101(109)73-91(89)74-102)95-41-21-87(22-42-95)79-115-67-11-15-71-119-107-61-29-83(7-3)30-62-107/h5-8,17-64,73-76H,1-4,9-16,65-72,77-80H2
InChIKeyODDBEBGMAPUFGV-UHFFFAOYSA-N
XLogP26.65
TPSA93.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001586.04
LogP ≤ 526.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2,7,15,20-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-2,7,15,20-tetrazaheptacyclo[19.5.3.38,14.23,6.216,19.024,28.011,33]hexatriaconta-1(27),3(36),4,6(35),8(34),9,11(33),12,14(32),16,18,21(29),22,24(28),25,30-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7,15,20-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-2,7,15,20-tetrazaheptacyclo[19.5.3.38,14.23,6.216,19.024,28.011,33]hexatriaconta-1(27),3(36),4,6(35),8(34),9,11(33),12,14(32),16,18,21(29),22,24(28),25,30-hexadecaene?
The IUPAC name of 2,7,15,20-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-2,7,15,20-tetrazaheptacyclo[19.5.3.38,14.23,6.216,19.024,28.011,33]hexatriaconta-1(27),3(36),4,6(35),8(34),9,11(33),12,14(32),16,18,21(29),22,24(28),25,30-hexadecaene (CID 139419442) is 2,7,15,20-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-2,7,15,20-tetrazaheptacyclo[19.5.3.38,14.23,6.216,19.024,28.011,33]hexatriaconta-1(27),3(36),4,6(35),8(34),9,11(33),12,14(32),16,18,21(29),22,24(28),25,30-hexadecaene.
What is the SMILES notation for 2,7,15,20-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-2,7,15,20-tetrazaheptacyclo[19.5.3.38,14.23,6.216,19.024,28.011,33]hexatriaconta-1(27),3(36),4,6(35),8(34),9,11(33),12,14(32),16,18,21(29),22,24(28),25,30-hexadecaene?
The canonical SMILES for 2,7,15,20-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-2,7,15,20-tetrazaheptacyclo[19.5.3.38,14.23,6.216,19.024,28.011,33]hexatriaconta-1(27),3(36),4,6(35),8(34),9,11(33),12,14(32),16,18,21(29),22,24(28),25,30-hexadecaene is C=Cc1ccc(OCCCCOCc2ccc(-n3c4ccc(cc4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4ccc5ccc(cc5c4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4ccc(cc4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4ccc5ccc3cc5c4)cc2)cc1.
What is the InChIKey of 2,7,15,20-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-2,7,15,20-tetrazaheptacyclo[19.5.3.38,14.23,6.216,19.024,28.011,33]hexatriaconta-1(27),3(36),4,6(35),8(34),9,11(33),12,14(32),16,18,21(29),22,24(28),25,30-hexadecaene?
The InChIKey is ODDBEBGMAPUFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H104N4O8/c1-5-81-25-57-105(58-26-81)117-69-13-9-65-113-77-85-17-37-93(38-18-85)109-97-49-51-98(52-50-97)110(94-39-19-86(20-40-94)78-114-66-10-14-70-118-106-59-27-82(6-2)28-60-106)103-47-35-90-36-48-104(76-92(90)75-103)112(96-43-23-88(24-44-96)80-116-68-12-16-72-120-108-63-31-84(8-4)32-64-108)100-55-53-99(54-56-100)111(102-46-34-89-33-45-101(109)73-91(89)74-102)95-41-21-87(22-42-95)79-115-67-11-15-71-119-107-61-29-83(7-3)30-62-107/h5-8,17-64,73-76H,1-4,9-16,65-72,77-80H2.
What are the key properties of 2,7,15,20-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-2,7,15,20-tetrazaheptacyclo[19.5.3.38,14.23,6.216,19.024,28.011,33]hexatriaconta-1(27),3(36),4,6(35),8(34),9,11(33),12,14(32),16,18,21(29),22,24(28),25,30-hexadecaene?
2,7,15,20-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-2,7,15,20-tetrazaheptacyclo[19.5.3.38,14.23,6.216,19.024,28.011,33]hexatriaconta-1(27),3(36),4,6(35),8(34),9,11(33),12,14(32),16,18,21(29),22,24(28),25,30-hexadecaene has a molecular weight of 1586.04 g/mol, XLogP of 26.65, 40 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,15,20-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-2,7,15,20-tetrazaheptacyclo[19.5.3.38,14.23,6.216,19.024,28.011,33]hexatriaconta-1(27),3(36),4,6(35),8(34),9,11(33),12,14(32),16,18,21(29),22,24(28),25,30-hexadecaene is sourced from PubChem (CID 139419442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).