22-bromo-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile

C41H40BrN3O4 — CID 87492121

IUPAC22-bromo-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile
SMILESCCCCCCCCN1C(=O)c2ccc3c4c(C#N)cc5c6c(ccc(c7c(Br)cc(c2c37)C1=O)c64)C(=O)N(CCCCCCCC)C5=O
InChIInChI=1S/C41H40BrN3O4/c1-3-5-7-9-11-13-19-44-38(46)27-18-16-26-35-31(42)22-30-34-28(39(47)45(41(30)49)20-14-12-10-8-6-4-2)17-15-25(37(34)35)32-24(23-43)21-29(40(44)48)33(27)36(26)32/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKeyLQNYEEVPBSHJSV-UHFFFAOYSA-N
MW718.69 g/mol
LogP10.28
Rot. Bonds14

About 22-bromo-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile

22-bromo-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile (PubChem CID 87492121) has the molecular formula C41H40BrN3O4 and a molecular weight of 718.69 g/mol. Its IUPAC name is 22-bromo-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile.

Molecular Properties

Compound Name22-bromo-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile
PubChem CID87492121
Molecular FormulaC41H40BrN3O4
Molecular Weight718.69 g/mol
Exact Mass717.22
IUPAC Name22-bromo-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile
SMILESCCCCCCCCN1C(=O)c2ccc3c4c(C#N)cc5c6c(ccc(c7c(Br)cc(c2c37)C1=O)c64)C(=O)N(CCCCCCCC)C5=O
InChIInChI=1S/C41H40BrN3O4/c1-3-5-7-9-11-13-19-44-38(46)27-18-16-26-35-31(42)22-30-34-28(39(47)45(41(30)49)20-14-12-10-8-6-4-2)17-15-25(37(34)35)32-24(23-43)21-29(40(44)48)33(27)36(26)32/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKeyLQNYEEVPBSHJSV-UHFFFAOYSA-N
XLogP10.28
TPSA98.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.69
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 22-bromo-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile with MolForge

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Related Compounds

11,22-dibromo-7,18-dioctadecyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 56642040
4-[22-(4-cyanophenyl)-7,18-didodecyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]benzonitrile
CID 101498126
7,18-dihexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 12662880
11,30-dihexyl-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone
CID 101445919
7,22-dihexyl-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 101144513
7,18-diheptyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;ethane
CID 156899689
2,5-bis(2-octyl-1,3-dioxoisoindol-5-yl)benzene-1,4-dicarbonitrile
CID 101466482
7,18-bis(4-dodecylphenyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,26-dicarbonitrile
CID 118879603
11,22-dibromo-7,18-bis(methylaminomethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 147467663
7-methyl-18-tridecyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 59566460
2,9-dibromo-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 71623604
11,22-dibromo-7-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]propyl]-18-[3-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 58183746

Frequently Asked Questions

What is the IUPAC name of 22-bromo-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile?
The IUPAC name of 22-bromo-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile (CID 87492121) is 22-bromo-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile.
What is the SMILES notation for 22-bromo-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile?
The canonical SMILES for 22-bromo-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile is CCCCCCCCN1C(=O)c2ccc3c4c(C#N)cc5c6c(ccc(c7c(Br)cc(c2c37)C1=O)c64)C(=O)N(CCCCCCCC)C5=O.
What is the InChIKey of 22-bromo-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile?
The InChIKey is LQNYEEVPBSHJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40BrN3O4/c1-3-5-7-9-11-13-19-44-38(46)27-18-16-26-35-31(42)22-30-34-28(39(47)45(41(30)49)20-14-12-10-8-6-4-2)17-15-25(37(34)35)32-24(23-43)21-29(40(44)48)33(27)36(26)32/h15-18,21-22H,3-14,19-20H2,1-2H3.
What are the key properties of 22-bromo-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile?
22-bromo-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile has a molecular weight of 718.69 g/mol, XLogP of 10.28, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 22-bromo-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile is sourced from PubChem (CID 87492121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).