26-bromo-7,18-di(heptan-3-yl)-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-11,14,22-tricarbonitrile

C41H34BrN5O4 — CID 118893915

IUPAC26-bromo-7,18-di(heptan-3-yl)-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-11,14,22-tricarbonitrile
SMILESCCCCC(CC)N1C(=O)c2cc(Br)c3c4c(C#N)cc5c6c(cc(C#N)c(c7c(C#N)cc(c2c37)C1=O)c64)C(=O)N(C(CC)CCCC)C5=O
InChIInChI=1S/C41H34BrN5O4/c1-5-9-11-23(7-3)46-38(48)25-13-20(17-43)30-31-21(18-44)14-27-34-28(41(51)47(40(27)50)24(8-4)12-10-6-2)16-29(42)35(37(31)34)32-22(19-45)15-26(39(46)49)33(25)36(30)32/h13-16,23-24H,5-12H2,1-4H3
InChIKeyFUOCLJBCQJCANM-UHFFFAOYSA-N
MW740.66 g/mol
LogP9.24
Rot. Bonds10

About 26-bromo-7,18-di(heptan-3-yl)-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-11,14,22-tricarbonitrile

26-bromo-7,18-di(heptan-3-yl)-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-11,14,22-tricarbonitrile (PubChem CID 118893915) has the molecular formula C41H34BrN5O4 and a molecular weight of 740.66 g/mol. Its IUPAC name is 26-bromo-7,18-di(heptan-3-yl)-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-11,14,22-tricarbonitrile.

Molecular Properties

Compound Name26-bromo-7,18-di(heptan-3-yl)-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-11,14,22-tricarbonitrile
PubChem CID118893915
Molecular FormulaC41H34BrN5O4
Molecular Weight740.66 g/mol
Exact Mass739.18
IUPAC Name26-bromo-7,18-di(heptan-3-yl)-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-11,14,22-tricarbonitrile
SMILESCCCCC(CC)N1C(=O)c2cc(Br)c3c4c(C#N)cc5c6c(cc(C#N)c(c7c(C#N)cc(c2c37)C1=O)c64)C(=O)N(C(CC)CCCC)C5=O
InChIInChI=1S/C41H34BrN5O4/c1-5-9-11-23(7-3)46-38(48)25-13-20(17-43)30-31-21(18-44)14-27-34-28(41(51)47(40(27)50)24(8-4)12-10-6-2)16-29(42)35(37(31)34)32-22(19-45)15-26(39(46)49)33(25)36(30)32/h13-16,23-24H,5-12H2,1-4H3
InChIKeyFUOCLJBCQJCANM-UHFFFAOYSA-N
XLogP9.24
TPSA146.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.66
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 26-bromo-7,18-di(heptan-3-yl)-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-11,14,22-tricarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26-bromo-7,18-di(heptan-3-yl)-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-11,14,22-tricarbonitrile?
The IUPAC name of 26-bromo-7,18-di(heptan-3-yl)-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-11,14,22-tricarbonitrile (CID 118893915) is 26-bromo-7,18-di(heptan-3-yl)-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-11,14,22-tricarbonitrile.
What is the SMILES notation for 26-bromo-7,18-di(heptan-3-yl)-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-11,14,22-tricarbonitrile?
The canonical SMILES for 26-bromo-7,18-di(heptan-3-yl)-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-11,14,22-tricarbonitrile is CCCCC(CC)N1C(=O)c2cc(Br)c3c4c(C#N)cc5c6c(cc(C#N)c(c7c(C#N)cc(c2c37)C1=O)c64)C(=O)N(C(CC)CCCC)C5=O.
What is the InChIKey of 26-bromo-7,18-di(heptan-3-yl)-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-11,14,22-tricarbonitrile?
The InChIKey is FUOCLJBCQJCANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34BrN5O4/c1-5-9-11-23(7-3)46-38(48)25-13-20(17-43)30-31-21(18-44)14-27-34-28(41(51)47(40(27)50)24(8-4)12-10-6-2)16-29(42)35(37(31)34)32-22(19-45)15-26(39(46)49)33(25)36(30)32/h13-16,23-24H,5-12H2,1-4H3.
What are the key properties of 26-bromo-7,18-di(heptan-3-yl)-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-11,14,22-tricarbonitrile?
26-bromo-7,18-di(heptan-3-yl)-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-11,14,22-tricarbonitrile has a molecular weight of 740.66 g/mol, XLogP of 9.24, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 26-bromo-7,18-di(heptan-3-yl)-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-11,14,22-tricarbonitrile is sourced from PubChem (CID 118893915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).