4-phenyl-14,31-dioxa-8,37,46-triazahexacyclo[33.2.2.27,10.215,18.227,30.12,6]hexatetraconta-1(37),2(46),3,5,7,9,15(43),16,18(42),27,29,35,38,40,44-pentadecaene

C94H98N6O4 — CID 139116495

IUPAC4-phenyl-14,31-dioxa-8,37,46-triazahexacyclo[33.2.2.27,10.215,18.227,30.12,6]hexatetraconta-1(37),2(46),3,5,7,9,15(43),16,18(42),27,29,35,38,40,44-pentadecaene
SMILESc1ccc(-c2cc3nc(c2)-c2ccc(cn2)CCCOc2ccc(cc2)CCCCCCCCc2ccc(cc2)OCCCc2ccc-3nc2)cc1.c1ccc(-c2cc3nc(c2)-c2ccc(cn2)CCCOc2ccc(cc2)CCCCCCCCc2ccc(cc2)OCCCc2ccc-3nc2)cc1
InChIInChI=1S/2C47H49N3O2/c2*1-2-4-7-13-37-20-26-43(27-21-37)52-31-11-15-39-23-29-45(49-35-39)47-33-41(40-16-8-5-9-17-40)32-46(50-47)44-28-22-38(34-48-44)14-10-30-51-42-24-18-36(19-25-42)12-6-3-1/h2*5,8-9,16-29,32-35H,1-4,6-7,10-15,30-31H2
InChIKeyYPIVIPLUIXGENK-UHFFFAOYSA-N
MW1375.86 g/mol
LogP22.67
Rot. Bonds2

About 4-phenyl-14,31-dioxa-8,37,46-triazahexacyclo[33.2.2.27,10.215,18.227,30.12,6]hexatetraconta-1(37),2(46),3,5,7,9,15(43),16,18(42),27,29,35,38,40,44-pentadecaene

4-phenyl-14,31-dioxa-8,37,46-triazahexacyclo[33.2.2.27,10.215,18.227,30.12,6]hexatetraconta-1(37),2(46),3,5,7,9,15(43),16,18(42),27,29,35,38,40,44-pentadecaene (PubChem CID 139116495) has the molecular formula C94H98N6O4 and a molecular weight of 1375.86 g/mol. Its IUPAC name is 4-phenyl-14,31-dioxa-8,37,46-triazahexacyclo[33.2.2.27,10.215,18.227,30.12,6]hexatetraconta-1(37),2(46),3,5,7,9,15(43),16,18(42),27,29,35,38,40,44-pentadecaene.

Molecular Properties

Compound Name4-phenyl-14,31-dioxa-8,37,46-triazahexacyclo[33.2.2.27,10.215,18.227,30.12,6]hexatetraconta-1(37),2(46),3,5,7,9,15(43),16,18(42),27,29,35,38,40,44-pentadecaene
PubChem CID139116495
Molecular FormulaC94H98N6O4
Molecular Weight1375.86 g/mol
Exact Mass1374.76
IUPAC Name4-phenyl-14,31-dioxa-8,37,46-triazahexacyclo[33.2.2.27,10.215,18.227,30.12,6]hexatetraconta-1(37),2(46),3,5,7,9,15(43),16,18(42),27,29,35,38,40,44-pentadecaene
SMILESc1ccc(-c2cc3nc(c2)-c2ccc(cn2)CCCOc2ccc(cc2)CCCCCCCCc2ccc(cc2)OCCCc2ccc-3nc2)cc1.c1ccc(-c2cc3nc(c2)-c2ccc(cn2)CCCOc2ccc(cc2)CCCCCCCCc2ccc(cc2)OCCCc2ccc-3nc2)cc1
InChIInChI=1S/2C47H49N3O2/c2*1-2-4-7-13-37-20-26-43(27-21-37)52-31-11-15-39-23-29-45(49-35-39)47-33-41(40-16-8-5-9-17-40)32-46(50-47)44-28-22-38(34-48-44)14-10-30-51-42-24-18-36(19-25-42)12-6-3-1/h2*5,8-9,16-29,32-35H,1-4,6-7,10-15,30-31H2
InChIKeyYPIVIPLUIXGENK-UHFFFAOYSA-N
XLogP22.67
TPSA114.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001375.86
LogP ≤ 522.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-phenyl-14,31-dioxa-8,37,46-triazahexacyclo[33.2.2.27,10.215,18.227,30.12,6]hexatetraconta-1(37),2(46),3,5,7,9,15(43),16,18(42),27,29,35,38,40,44-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-14,31-dioxa-8,37,46-triazahexacyclo[33.2.2.27,10.215,18.227,30.12,6]hexatetraconta-1(37),2(46),3,5,7,9,15(43),16,18(42),27,29,35,38,40,44-pentadecaene?
The IUPAC name of 4-phenyl-14,31-dioxa-8,37,46-triazahexacyclo[33.2.2.27,10.215,18.227,30.12,6]hexatetraconta-1(37),2(46),3,5,7,9,15(43),16,18(42),27,29,35,38,40,44-pentadecaene (CID 139116495) is 4-phenyl-14,31-dioxa-8,37,46-triazahexacyclo[33.2.2.27,10.215,18.227,30.12,6]hexatetraconta-1(37),2(46),3,5,7,9,15(43),16,18(42),27,29,35,38,40,44-pentadecaene.
What is the SMILES notation for 4-phenyl-14,31-dioxa-8,37,46-triazahexacyclo[33.2.2.27,10.215,18.227,30.12,6]hexatetraconta-1(37),2(46),3,5,7,9,15(43),16,18(42),27,29,35,38,40,44-pentadecaene?
The canonical SMILES for 4-phenyl-14,31-dioxa-8,37,46-triazahexacyclo[33.2.2.27,10.215,18.227,30.12,6]hexatetraconta-1(37),2(46),3,5,7,9,15(43),16,18(42),27,29,35,38,40,44-pentadecaene is c1ccc(-c2cc3nc(c2)-c2ccc(cn2)CCCOc2ccc(cc2)CCCCCCCCc2ccc(cc2)OCCCc2ccc-3nc2)cc1.c1ccc(-c2cc3nc(c2)-c2ccc(cn2)CCCOc2ccc(cc2)CCCCCCCCc2ccc(cc2)OCCCc2ccc-3nc2)cc1.
What is the InChIKey of 4-phenyl-14,31-dioxa-8,37,46-triazahexacyclo[33.2.2.27,10.215,18.227,30.12,6]hexatetraconta-1(37),2(46),3,5,7,9,15(43),16,18(42),27,29,35,38,40,44-pentadecaene?
The InChIKey is YPIVIPLUIXGENK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C47H49N3O2/c2*1-2-4-7-13-37-20-26-43(27-21-37)52-31-11-15-39-23-29-45(49-35-39)47-33-41(40-16-8-5-9-17-40)32-46(50-47)44-28-22-38(34-48-44)14-10-30-51-42-24-18-36(19-25-42)12-6-3-1/h2*5,8-9,16-29,32-35H,1-4,6-7,10-15,30-31H2.
What are the key properties of 4-phenyl-14,31-dioxa-8,37,46-triazahexacyclo[33.2.2.27,10.215,18.227,30.12,6]hexatetraconta-1(37),2(46),3,5,7,9,15(43),16,18(42),27,29,35,38,40,44-pentadecaene?
4-phenyl-14,31-dioxa-8,37,46-triazahexacyclo[33.2.2.27,10.215,18.227,30.12,6]hexatetraconta-1(37),2(46),3,5,7,9,15(43),16,18(42),27,29,35,38,40,44-pentadecaene has a molecular weight of 1375.86 g/mol, XLogP of 22.67, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-14,31-dioxa-8,37,46-triazahexacyclo[33.2.2.27,10.215,18.227,30.12,6]hexatetraconta-1(37),2(46),3,5,7,9,15(43),16,18(42),27,29,35,38,40,44-pentadecaene is sourced from PubChem (CID 139116495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).