18,36-dichloro-11,21,29,40-tetramethyl-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),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione

C40H22Cl2N4O2 — CID 145023036

IUPAC18,36-dichloro-11,21,29,40-tetramethyl-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),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
SMILESCc1ccc2nc3c4cc(C)c5c6c(Cl)cc7c(=O)n8c9cc(C)ccc9nc8c8cc(C)c(c9c(Cl)cc(c(=O)n3c2c1)c4c59)c6c78
InChIInChI=1S/C40H22Cl2N4O2/c1-15-5-7-25-27(9-15)45-37(43-25)19-11-17(3)29-34-24(42)14-22-32-20(38-44-26-8-6-16(2)10-28(26)46(38)40(22)48)12-18(4)30(36(32)34)33-23(41)13-21(39(45)47)31(19)35(29)33/h5-14H,1-4H3
InChIKeyPFSWUFAVLHUXQV-UHFFFAOYSA-N
MW661.55 g/mol
LogP9.78
Rot. Bonds

About 18,36-dichloro-11,21,29,40-tetramethyl-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),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione

18,36-dichloro-11,21,29,40-tetramethyl-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),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione (PubChem CID 145023036) has the molecular formula C40H22Cl2N4O2 and a molecular weight of 661.55 g/mol. Its IUPAC name is 18,36-dichloro-11,21,29,40-tetramethyl-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),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione.

Molecular Properties

Compound Name18,36-dichloro-11,21,29,40-tetramethyl-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),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
PubChem CID145023036
Molecular FormulaC40H22Cl2N4O2
Molecular Weight661.55 g/mol
Exact Mass660.11
IUPAC Name18,36-dichloro-11,21,29,40-tetramethyl-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),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
SMILESCc1ccc2nc3c4cc(C)c5c6c(Cl)cc7c(=O)n8c9cc(C)ccc9nc8c8cc(C)c(c9c(Cl)cc(c(=O)n3c2c1)c4c59)c6c78
InChIInChI=1S/C40H22Cl2N4O2/c1-15-5-7-25-27(9-15)45-37(43-25)19-11-17(3)29-34-24(42)14-22-32-20(38-44-26-8-6-16(2)10-28(26)46(38)40(22)48)12-18(4)30(36(32)34)33-23(41)13-21(39(45)47)31(19)35(29)33/h5-14H,1-4H3
InChIKeyPFSWUFAVLHUXQV-UHFFFAOYSA-N
XLogP9.78
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.55
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 18,36-dichloro-11,21,29,40-tetramethyl-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),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione with MolForge

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Related Compounds

23,26-dichloro-13,36,46,50-tetramethyl-11,15,34,38-tetraoxa-7,19,30,42-tetrazatridecacyclo[26.18.2.22,5.03,24.04,21.06,19.08,18.010,16.025,47.029,42.031,41.033,39.044,48]pentaconta-1(47),2,4,6,8,10(16),17,21,23,25,27,29,31,33(39),40,44(48),45,49-octadecaene-20,43-dione
CID 144642775
21,24,42,48-tetrachloro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,27,29,31,33(45),34,36,40,43-docosaene-18,39-dione
CID 59006109
18,21,36,40-tetrakis(4-methylphenoxy)-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 59194252
6,7,20,21-tetramethyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione
CID 146510594
29-methoxy-10-methyl-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),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
CID 58185794
29-[2,6-di(propan-2-yl)phenyl]-18,33,41,43-tetramethyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione
CID 59464615
17-methyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-15-carbonitrile
CID 121425929
N-methoxy-21-methyl-11-oxo-3,10-diazadecacyclo[24.7.1.02,10.04,9.012,33.014,31.017,30.020,29.023,28.027,32]tetratriaconta-1(33),2,4,6,8,12,14(31),15,17,19,21,23(28),24,26(34),27(32),29-hexadecaene-19-carboxamide
CID 89276265
21,21,38,38-tetraoxo-20,39-dioxa-21λ6,38λ6-dithia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.026,34.027,32.035,43.037,42]tetratetraconta-1(43),2(22),3(19),4,6(44),7,9,11,13,17,23,27,29,31,33,35,37(42),40-octadecaene-16,25-dione
CID 58616103
6-methyl-17-(methylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
CID 71052683
ethane;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),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
CID 90702606
9,14,16-trimethyl-2,9,29,35-tetrazadodecacyclo[31.6.2.14,23.02,28.06,22.07,11.012,21.015,20.019,24.030,40.037,41.027,42]dotetraconta-1(39),4,6,11,13,15,17,19(24),20,22,25,27(42),28,30(40),31,33(41),37-heptadecaene-3,8,10,34,36-pentone
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Frequently Asked Questions

What is the IUPAC name of 18,36-dichloro-11,21,29,40-tetramethyl-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),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione?
The IUPAC name of 18,36-dichloro-11,21,29,40-tetramethyl-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),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione (CID 145023036) is 18,36-dichloro-11,21,29,40-tetramethyl-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),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione.
What is the SMILES notation for 18,36-dichloro-11,21,29,40-tetramethyl-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),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione?
The canonical SMILES for 18,36-dichloro-11,21,29,40-tetramethyl-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),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione is Cc1ccc2nc3c4cc(C)c5c6c(Cl)cc7c(=O)n8c9cc(C)ccc9nc8c8cc(C)c(c9c(Cl)cc(c(=O)n3c2c1)c4c59)c6c78.
What is the InChIKey of 18,36-dichloro-11,21,29,40-tetramethyl-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),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione?
The InChIKey is PFSWUFAVLHUXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22Cl2N4O2/c1-15-5-7-25-27(9-15)45-37(43-25)19-11-17(3)29-34-24(42)14-22-32-20(38-44-26-8-6-16(2)10-28(26)46(38)40(22)48)12-18(4)30(36(32)34)33-23(41)13-21(39(45)47)31(19)35(29)33/h5-14H,1-4H3.
What are the key properties of 18,36-dichloro-11,21,29,40-tetramethyl-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),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione?
18,36-dichloro-11,21,29,40-tetramethyl-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),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione has a molecular weight of 661.55 g/mol, XLogP of 9.78, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18,36-dichloro-11,21,29,40-tetramethyl-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),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione is sourced from PubChem (CID 145023036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).