4,9,14,19,24-pentakis(2,6-dichlorophenyl)-26,27,28,29,30-pentazaheptacyclo[18.5.1.13,25.15,8.110,13.115,18.023,26]triaconta-1,3(27),4,6,8(30),9,11,13,15(28),18,20,22,24-tridecaene

C55H27Cl10N5 — CID 136918821

IUPAC4,9,14,19,24-pentakis(2,6-dichlorophenyl)-26,27,28,29,30-pentazaheptacyclo[18.5.1.13,25.15,8.110,13.115,18.023,26]triaconta-1,3(27),4,6,8(30),9,11,13,15(28),18,20,22,24-tridecaene
SMILESClc1cccc(Cl)c1/C1=C2\C=CC(=N2)/C(c2c(Cl)cccc2Cl)=c2/cc/c([nH]2)=C(\c2c(Cl)cccc2Cl)C2=N/C(=C(/c3c(Cl)cccc3Cl)c3ccc4c(-c5c(Cl)cccc5Cl)c5c(n34)=CC1=N5)CC2
InChIInChI=1S/C55H27Cl10N5/c56-25-6-1-7-26(57)45(25)50-35-16-17-36(66-35)51(46-27(58)8-2-9-28(46)59)38-20-21-40(68-38)53(48-31(62)12-4-13-32(48)63)42-22-23-43-54(49-33(64)14-5-15-34(49)65)55-44(70(42)43)24-41(69-55)52(39-19-18-37(50)67-39)47-29(60)10-3-11-30(47)61/h1-19,22-24,66H,20-21H2/b50-35+,50-37+,51-36+,51-38+,52-39+,52-41-,53-40+,53-42+
InChIKeyQNZNGNKWBNMBLO-WRXMFTCBSA-N
MW1112.39 g/mol
LogP16.58
Rot. Bonds5

About 4,9,14,19,24-pentakis(2,6-dichlorophenyl)-26,27,28,29,30-pentazaheptacyclo[18.5.1.13,25.15,8.110,13.115,18.023,26]triaconta-1,3(27),4,6,8(30),9,11,13,15(28),18,20,22,24-tridecaene

4,9,14,19,24-pentakis(2,6-dichlorophenyl)-26,27,28,29,30-pentazaheptacyclo[18.5.1.13,25.15,8.110,13.115,18.023,26]triaconta-1,3(27),4,6,8(30),9,11,13,15(28),18,20,22,24-tridecaene (PubChem CID 136918821) has the molecular formula C55H27Cl10N5 and a molecular weight of 1112.39 g/mol. Its IUPAC name is 4,9,14,19,24-pentakis(2,6-dichlorophenyl)-26,27,28,29,30-pentazaheptacyclo[18.5.1.13,25.15,8.110,13.115,18.023,26]triaconta-1,3(27),4,6,8(30),9,11,13,15(28),18,20,22,24-tridecaene.

Molecular Properties

Compound Name4,9,14,19,24-pentakis(2,6-dichlorophenyl)-26,27,28,29,30-pentazaheptacyclo[18.5.1.13,25.15,8.110,13.115,18.023,26]triaconta-1,3(27),4,6,8(30),9,11,13,15(28),18,20,22,24-tridecaene
PubChem CID136918821
Molecular FormulaC55H27Cl10N5
Molecular Weight1112.39 g/mol
Exact Mass1106.92
IUPAC Name4,9,14,19,24-pentakis(2,6-dichlorophenyl)-26,27,28,29,30-pentazaheptacyclo[18.5.1.13,25.15,8.110,13.115,18.023,26]triaconta-1,3(27),4,6,8(30),9,11,13,15(28),18,20,22,24-tridecaene
SMILESClc1cccc(Cl)c1/C1=C2\C=CC(=N2)/C(c2c(Cl)cccc2Cl)=c2/cc/c([nH]2)=C(\c2c(Cl)cccc2Cl)C2=N/C(=C(/c3c(Cl)cccc3Cl)c3ccc4c(-c5c(Cl)cccc5Cl)c5c(n34)=CC1=N5)CC2
InChIInChI=1S/C55H27Cl10N5/c56-25-6-1-7-26(57)45(25)50-35-16-17-36(66-35)51(46-27(58)8-2-9-28(46)59)38-20-21-40(68-38)53(48-31(62)12-4-13-32(48)63)42-22-23-43-54(49-33(64)14-5-15-34(49)65)55-44(70(42)43)24-41(69-55)52(39-19-18-37(50)67-39)47-29(60)10-3-11-30(47)61/h1-19,22-24,66H,20-21H2/b50-35+,50-37+,51-36+,51-38+,52-39+,52-41-,53-40+,53-42+
InChIKeyQNZNGNKWBNMBLO-WRXMFTCBSA-N
XLogP16.58
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001112.39
LogP ≤ 516.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,9,14,19,24-pentakis(2,6-dichlorophenyl)-26,27,28,29,30-pentazaheptacyclo[18.5.1.13,25.15,8.110,13.115,18.023,26]triaconta-1,3(27),4,6,8(30),9,11,13,15(28),18,20,22,24-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9,14,19,24-pentakis(2,6-dichlorophenyl)-26,27,28,29,30-pentazaheptacyclo[18.5.1.13,25.15,8.110,13.115,18.023,26]triaconta-1,3(27),4,6,8(30),9,11,13,15(28),18,20,22,24-tridecaene?
The IUPAC name of 4,9,14,19,24-pentakis(2,6-dichlorophenyl)-26,27,28,29,30-pentazaheptacyclo[18.5.1.13,25.15,8.110,13.115,18.023,26]triaconta-1,3(27),4,6,8(30),9,11,13,15(28),18,20,22,24-tridecaene (CID 136918821) is 4,9,14,19,24-pentakis(2,6-dichlorophenyl)-26,27,28,29,30-pentazaheptacyclo[18.5.1.13,25.15,8.110,13.115,18.023,26]triaconta-1,3(27),4,6,8(30),9,11,13,15(28),18,20,22,24-tridecaene.
What is the SMILES notation for 4,9,14,19,24-pentakis(2,6-dichlorophenyl)-26,27,28,29,30-pentazaheptacyclo[18.5.1.13,25.15,8.110,13.115,18.023,26]triaconta-1,3(27),4,6,8(30),9,11,13,15(28),18,20,22,24-tridecaene?
The canonical SMILES for 4,9,14,19,24-pentakis(2,6-dichlorophenyl)-26,27,28,29,30-pentazaheptacyclo[18.5.1.13,25.15,8.110,13.115,18.023,26]triaconta-1,3(27),4,6,8(30),9,11,13,15(28),18,20,22,24-tridecaene is Clc1cccc(Cl)c1/C1=C2\C=CC(=N2)/C(c2c(Cl)cccc2Cl)=c2/cc/c([nH]2)=C(\c2c(Cl)cccc2Cl)C2=N/C(=C(/c3c(Cl)cccc3Cl)c3ccc4c(-c5c(Cl)cccc5Cl)c5c(n34)=CC1=N5)CC2.
What is the InChIKey of 4,9,14,19,24-pentakis(2,6-dichlorophenyl)-26,27,28,29,30-pentazaheptacyclo[18.5.1.13,25.15,8.110,13.115,18.023,26]triaconta-1,3(27),4,6,8(30),9,11,13,15(28),18,20,22,24-tridecaene?
The InChIKey is QNZNGNKWBNMBLO-WRXMFTCBSA-N. The full InChI is InChI=1S/C55H27Cl10N5/c56-25-6-1-7-26(57)45(25)50-35-16-17-36(66-35)51(46-27(58)8-2-9-28(46)59)38-20-21-40(68-38)53(48-31(62)12-4-13-32(48)63)42-22-23-43-54(49-33(64)14-5-15-34(49)65)55-44(70(42)43)24-41(69-55)52(39-19-18-37(50)67-39)47-29(60)10-3-11-30(47)61/h1-19,22-24,66H,20-21H2/b50-35+,50-37+,51-36+,51-38+,52-39+,52-41-,53-40+,53-42+.
What are the key properties of 4,9,14,19,24-pentakis(2,6-dichlorophenyl)-26,27,28,29,30-pentazaheptacyclo[18.5.1.13,25.15,8.110,13.115,18.023,26]triaconta-1,3(27),4,6,8(30),9,11,13,15(28),18,20,22,24-tridecaene?
4,9,14,19,24-pentakis(2,6-dichlorophenyl)-26,27,28,29,30-pentazaheptacyclo[18.5.1.13,25.15,8.110,13.115,18.023,26]triaconta-1,3(27),4,6,8(30),9,11,13,15(28),18,20,22,24-tridecaene has a molecular weight of 1112.39 g/mol, XLogP of 16.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,14,19,24-pentakis(2,6-dichlorophenyl)-26,27,28,29,30-pentazaheptacyclo[18.5.1.13,25.15,8.110,13.115,18.023,26]triaconta-1,3(27),4,6,8(30),9,11,13,15(28),18,20,22,24-tridecaene is sourced from PubChem (CID 136918821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).