11,26-dibromo-7,18-di(hexan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone

C36H32Br2N2O4 — CID 118879798

IUPAC11,26-dibromo-7,18-di(hexan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone
SMILESCCCCC(C)N1C(=O)c2ccc3c4c(Br)cc5c6c(cc(Br)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(C)CCCC)C5=O
InChIInChI=1S/C36H32Br2N2O4/c1-5-7-9-17(3)39-33(41)21-13-11-19-27-20(12-14-22(28(21)27)34(39)42)31-26(38)16-24-29-23(15-25(37)30(19)32(29)31)35(43)40(36(24)44)18(4)10-8-6-2/h11-18H,5-10H2,1-4H3
InChIKeyCDUNVPWVTGUAFN-UHFFFAOYSA-N
MW716.47 g/mol
LogP9.61
Rot. Bonds8

About 11,26-dibromo-7,18-di(hexan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone

11,26-dibromo-7,18-di(hexan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone (PubChem CID 118879798) has the molecular formula C36H32Br2N2O4 and a molecular weight of 716.47 g/mol. Its IUPAC name is 11,26-dibromo-7,18-di(hexan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name11,26-dibromo-7,18-di(hexan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone
PubChem CID118879798
Molecular FormulaC36H32Br2N2O4
Molecular Weight716.47 g/mol
Exact Mass714.07
IUPAC Name11,26-dibromo-7,18-di(hexan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone
SMILESCCCCC(C)N1C(=O)c2ccc3c4c(Br)cc5c6c(cc(Br)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(C)CCCC)C5=O
InChIInChI=1S/C36H32Br2N2O4/c1-5-7-9-17(3)39-33(41)21-13-11-19-27-20(12-14-22(28(21)27)34(39)42)31-26(38)16-24-29-23(15-25(37)30(19)32(29)31)35(43)40(36(24)44)18(4)10-8-6-2/h11-18H,5-10H2,1-4H3
InChIKeyCDUNVPWVTGUAFN-UHFFFAOYSA-N
XLogP9.61
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.47
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 11,26-dibromo-7,18-di(hexan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,26-dibromo-7,18-di(hexan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone?
The IUPAC name of 11,26-dibromo-7,18-di(hexan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone (CID 118879798) is 11,26-dibromo-7,18-di(hexan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 11,26-dibromo-7,18-di(hexan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone?
The canonical SMILES for 11,26-dibromo-7,18-di(hexan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone is CCCCC(C)N1C(=O)c2ccc3c4c(Br)cc5c6c(cc(Br)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(C)CCCC)C5=O.
What is the InChIKey of 11,26-dibromo-7,18-di(hexan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone?
The InChIKey is CDUNVPWVTGUAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32Br2N2O4/c1-5-7-9-17(3)39-33(41)21-13-11-19-27-20(12-14-22(28(21)27)34(39)42)31-26(38)16-24-29-23(15-25(37)30(19)32(29)31)35(43)40(36(24)44)18(4)10-8-6-2/h11-18H,5-10H2,1-4H3.
What are the key properties of 11,26-dibromo-7,18-di(hexan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone?
11,26-dibromo-7,18-di(hexan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone has a molecular weight of 716.47 g/mol, XLogP of 9.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,26-dibromo-7,18-di(hexan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 118879798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).