18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,26,28,30,32,34,37-octadecaene-15,24-dione

C60H40N12O6 — CID 118133762

IUPAC18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,26,28,30,32,34,37-octadecaene-15,24-dione
SMILESNc1cccc(Oc2cc3c(=O)n4c5ccccc5nc4c4cc(Oc5cccc(N)c5N)c5c6c(Oc7cccc(N)c7N)cc7c8c(cc(Oc9cccc(N)c9N)c(c2c5c34)c68)c(=O)n2c3ccccc3nc72)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)49-50-44(78-40-20-8-12-32(64)56(40)68)24-28-46-26(58-70-34-14-2-4-16-36(34)72(58)60(28)74)22-42(48(52(46)50)47(41)51(45)49)76-38-18-6-10-30(62)54(38)66/h1-24H,61-68H2
InChIKeyHVILDPHLHDIMGZ-UHFFFAOYSA-N
MW1025.06 g/mol
LogP11.07
Rot. Bonds8

About 18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,26,28,30,32,34,37-octadecaene-15,24-dione

18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,26,28,30,32,34,37-octadecaene-15,24-dione (PubChem CID 118133762) 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[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,26,28,30,32,34,37-octadecaene-15,24-dione.

Molecular Properties

Compound Name18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,26,28,30,32,34,37-octadecaene-15,24-dione
PubChem CID118133762
Molecular FormulaC60H40N12O6
Molecular Weight1025.06 g/mol
Exact Mass1024.32
IUPAC Name18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,26,28,30,32,34,37-octadecaene-15,24-dione
SMILESNc1cccc(Oc2cc3c(=O)n4c5ccccc5nc4c4cc(Oc5cccc(N)c5N)c5c6c(Oc7cccc(N)c7N)cc7c8c(cc(Oc9cccc(N)c9N)c(c2c5c34)c68)c(=O)n2c3ccccc3nc72)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)49-50-44(78-40-20-8-12-32(64)56(40)68)24-28-46-26(58-70-34-14-2-4-16-36(34)72(58)60(28)74)22-42(48(52(46)50)47(41)51(45)49)76-38-18-6-10-30(62)54(38)66/h1-24H,61-68H2
InChIKeyHVILDPHLHDIMGZ-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[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,26,28,30,32,34,37-octadecaene-15,24-dione with MolForge

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Related Compounds

Bisbenzimidazo(2,1-b:1',2'-j)benzo(lmn)(3,8)phenanthroline-6,9-dione, ethoxy-
CID 3085937
Bisbenzimidazo[2,1-b:2',1'-i]benzo[lmn][3,8]phenanthroline-8,17-dione, ethoxy-
CID 3085938
9,10,11,12,27,28,29,30-Octafluoro-18,21,36,40-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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(13),9,11,16,18,20,22,24,26(31),27,29,34,37-octadecaene-15,33-dione
CID 147363427
5,6,7,8-Tetrafluoro-14,17,23,26-tetraphenoxy-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(27),2,4(9),5,7,12,14,16,18,20(30),21,23,25,28-tetradecaen-11-one
CID 163713455
2,11-Diethoxybisbenzimidazo(2,1-b:2',1'-i)benzo(lmn)(3,8)phenanthroline-8,17-dione
CID 82361
3,12-Diethoxybisbenzimidazo(2,1-b:1',2'-j)benzo(lmn)(3,8)phenanthroline-6,9-dione
CID 82407
7,20-Diethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione
CID 21115837
5-Ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaene-11,16-dione
CID 21156101
8-Ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18,20,22,26-tridecaene-11,25-dione
CID 21156102
16-Oxa-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.017,22.023,27]heptacosa-1(26),2,4,6,8,12,14,17,19,21,23(27),24-dodecaen-11-one
CID 5065702
22-Oxa-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4,6,8,12(26),13,15(27),16,18,20,23-dodecaen-11-one
CID 14264340
6,21-Diethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione
CID 20587610

Frequently Asked Questions

What is the IUPAC name of 18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,26,28,30,32,34,37-octadecaene-15,24-dione?
The IUPAC name of 18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,26,28,30,32,34,37-octadecaene-15,24-dione (CID 118133762) is 18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,26,28,30,32,34,37-octadecaene-15,24-dione.
What is the SMILES notation for 18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,26,28,30,32,34,37-octadecaene-15,24-dione?
The canonical SMILES for 18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,26,28,30,32,34,37-octadecaene-15,24-dione is Nc1cccc(Oc2cc3c(=O)n4c5ccccc5nc4c4cc(Oc5cccc(N)c5N)c5c6c(Oc7cccc(N)c7N)cc7c8c(cc(Oc9cccc(N)c9N)c(c2c5c34)c68)c(=O)n2c3ccccc3nc72)c1N.
What is the InChIKey of 18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,26,28,30,32,34,37-octadecaene-15,24-dione?
The InChIKey is HVILDPHLHDIMGZ-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)49-50-44(78-40-20-8-12-32(64)56(40)68)24-28-46-26(58-70-34-14-2-4-16-36(34)72(58)60(28)74)22-42(48(52(46)50)47(41)51(45)49)76-38-18-6-10-30(62)54(38)66/h1-24H,61-68H2.
What are the key properties of 18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,26,28,30,32,34,37-octadecaene-15,24-dione?
18,21,36,40-tetrakis(2,3-diaminophenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,26,28,30,32,34,37-octadecaene-15,24-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[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,26,28,30,32,34,37-octadecaene-15,24-dione is sourced from PubChem (CID 118133762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).