11-phenyl-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene

C42H25N3 — CID 118186719

IUPAC11-phenyl-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene
SMILESc1ccc(-n2c3ccccc3c3cc4c(cc32)n2c3ccccc3c3cccc(c5cccc6c7ccccc7n4c65)c32)cc1
InChIInChI=1S/C42H25N3/c1-2-12-26(13-3-1)43-35-21-7-6-16-29(35)34-24-39-40(25-38(34)43)45-37-23-9-5-15-28(37)31-18-11-20-33(42(31)45)32-19-10-17-30-27-14-4-8-22-36(27)44(39)41(30)32/h1-25H
InChIKeyBFBMYCPHMVWCCU-UHFFFAOYSA-N
MW571.68 g/mol
LogP11.06
Rot. Bonds1

About 11-phenyl-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene

11-phenyl-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene (PubChem CID 118186719) has the molecular formula C42H25N3 and a molecular weight of 571.68 g/mol. Its IUPAC name is 11-phenyl-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene.

Molecular Properties

Compound Name11-phenyl-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene
PubChem CID118186719
Molecular FormulaC42H25N3
Molecular Weight571.68 g/mol
Exact Mass571.20
IUPAC Name11-phenyl-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene
SMILESc1ccc(-n2c3ccccc3c3cc4c(cc32)n2c3ccccc3c3cccc(c5cccc6c7ccccc7n4c65)c32)cc1
InChIInChI=1S/C42H25N3/c1-2-12-26(13-3-1)43-35-21-7-6-16-29(35)34-24-39-40(25-38(34)43)45-37-23-9-5-15-28(37)31-18-11-20-33(42(31)45)32-19-10-17-30-27-14-4-8-22-36(27)44(39)41(30)32/h1-25H
InChIKeyBFBMYCPHMVWCCU-UHFFFAOYSA-N
XLogP11.06
TPSA13.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 11-phenyl-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-phenyl-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene?
The IUPAC name of 11-phenyl-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene (CID 118186719) is 11-phenyl-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene.
What is the SMILES notation for 11-phenyl-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene?
The canonical SMILES for 11-phenyl-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene is c1ccc(-n2c3ccccc3c3cc4c(cc32)n2c3ccccc3c3cccc(c5cccc6c7ccccc7n4c65)c32)cc1.
What is the InChIKey of 11-phenyl-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene?
The InChIKey is BFBMYCPHMVWCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3/c1-2-12-26(13-3-1)43-35-21-7-6-16-29(35)34-24-39-40(25-38(34)43)45-37-23-9-5-15-28(37)31-18-11-20-33(42(31)45)32-19-10-17-30-27-14-4-8-22-36(27)44(39)41(30)32/h1-25H.
What are the key properties of 11-phenyl-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene?
11-phenyl-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene has a molecular weight of 571.68 g/mol, XLogP of 11.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenyl-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene is sourced from PubChem (CID 118186719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).