18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione

C60H40N12O6 — CID 118133755

IUPAC18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione
SMILESNc1cccc(Oc2cc3c(=O)n4c5ccccc5nc4c4cc(Oc5cccc(N)c5N)c5c6c(Oc7cccc(N)c7N)cc7c(=O)n8c9ccccc9nc8c8cc(Oc9cccc(N)c9N)c(c2c5c34)c6c78)c1N
InChIInChI=1S/C60H40N12O6/c61-29-9-5-17-37(53(29)65)75-41-21-25-45-27(59(73)71-35-15-3-1-13-33(35)69-57(25)71)23-43(77-39-19-7-11-31(63)55(39)67)49-48-42(76-38-18-6-10-30(62)54(38)66)22-26-46-28(60(74)72-36-16-4-2-14-34(36)70-58(26)72)24-44(50(52(46)48)47(41)51(45)49)78-40-20-8-12-32(64)56(40)68/h1-24H,61-68H2
InChIKeyRGLRIWXHNFAVSH-UHFFFAOYSA-N
MW1025.06 g/mol
LogP11.07
Rot. Bonds8

About 18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione

18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione (PubChem CID 118133755) has the molecular formula C60H40N12O6 and a molecular weight of 1025.06 g/mol. Its IUPAC name is 18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione.

Molecular Properties

Compound Name18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione
PubChem CID118133755
Molecular FormulaC60H40N12O6
Molecular Weight1025.06 g/mol
Exact Mass1024.32
IUPAC Name18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione
SMILESNc1cccc(Oc2cc3c(=O)n4c5ccccc5nc4c4cc(Oc5cccc(N)c5N)c5c6c(Oc7cccc(N)c7N)cc7c(=O)n8c9ccccc9nc8c8cc(Oc9cccc(N)c9N)c(c2c5c34)c6c78)c1N
InChIInChI=1S/C60H40N12O6/c61-29-9-5-17-37(53(29)65)75-41-21-25-45-27(59(73)71-35-15-3-1-13-33(35)69-57(25)71)23-43(77-39-19-7-11-31(63)55(39)67)49-48-42(76-38-18-6-10-30(62)54(38)66)22-26-46-28(60(74)72-36-16-4-2-14-34(36)70-58(26)72)24-44(50(52(46)48)47(41)51(45)49)78-40-20-8-12-32(64)56(40)68/h1-24H,61-68H2
InChIKeyRGLRIWXHNFAVSH-UHFFFAOYSA-N
XLogP11.07
TPSA313.82 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001025.06
LogP ≤ 511.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione?
The IUPAC name of 18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione (CID 118133755) is 18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione.
What is the SMILES notation for 18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione?
The canonical SMILES for 18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione is Nc1cccc(Oc2cc3c(=O)n4c5ccccc5nc4c4cc(Oc5cccc(N)c5N)c5c6c(Oc7cccc(N)c7N)cc7c(=O)n8c9ccccc9nc8c8cc(Oc9cccc(N)c9N)c(c2c5c34)c6c78)c1N.
What is the InChIKey of 18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione?
The InChIKey is RGLRIWXHNFAVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N12O6/c61-29-9-5-17-37(53(29)65)75-41-21-25-45-27(59(73)71-35-15-3-1-13-33(35)69-57(25)71)23-43(77-39-19-7-11-31(63)55(39)67)49-48-42(76-38-18-6-10-30(62)54(38)66)22-26-46-28(60(74)72-36-16-4-2-14-34(36)70-58(26)72)24-44(50(52(46)48)47(41)51(45)49)78-40-20-8-12-32(64)56(40)68/h1-24H,61-68H2.
What are the key properties of 18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione?
18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione has a molecular weight of 1025.06 g/mol, XLogP of 11.07, 8 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione is sourced from PubChem (CID 118133755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).