7,18-bis[1-(4-bromophenyl)ethyl]-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

C40H24Br2N2O4 — CID 177400747

IUPAC7,18-bis[1-(4-bromophenyl)ethyl]-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
SMILESCC(c1ccc(Br)cc1)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(C(C)c1ccc(Br)cc1)C5=O
InChIInChI=1S/C40H24Br2N2O4/c1-19(21-3-7-23(41)8-4-21)43-37(45)29-15-11-25-27-13-17-31-36-32(40(48)44(39(31)47)20(2)22-5-9-24(42)10-6-22)18-14-28(34(27)36)26-12-16-30(38(43)46)35(29)33(25)26/h3-20H,1-2H3
InChIKeyDJIAKBKKXFTXIH-UHFFFAOYSA-N
MW756.45 g/mol
LogP9.98
Rot. Bonds4

About 7,18-bis[1-(4-bromophenyl)ethyl]-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

7,18-bis[1-(4-bromophenyl)ethyl]-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 (PubChem CID 177400747) has the molecular formula C40H24Br2N2O4 and a molecular weight of 756.45 g/mol. Its IUPAC name is 7,18-bis[1-(4-bromophenyl)ethyl]-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.

Molecular Properties

Compound Name7,18-bis[1-(4-bromophenyl)ethyl]-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
PubChem CID177400747
Molecular FormulaC40H24Br2N2O4
Molecular Weight756.45 g/mol
Exact Mass754.01
IUPAC Name7,18-bis[1-(4-bromophenyl)ethyl]-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
SMILESCC(c1ccc(Br)cc1)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(C(C)c1ccc(Br)cc1)C5=O
InChIInChI=1S/C40H24Br2N2O4/c1-19(21-3-7-23(41)8-4-21)43-37(45)29-15-11-25-27-13-17-31-36-32(40(48)44(39(31)47)20(2)22-5-9-24(42)10-6-22)18-14-28(34(27)36)26-12-16-30(38(43)46)35(29)33(25)26/h3-20H,1-2H3
InChIKeyDJIAKBKKXFTXIH-UHFFFAOYSA-N
XLogP9.98
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.45
LogP ≤ 59.98
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 7,18-bis[1-(4-bromophenyl)ethyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-bis[1-(4-bromophenyl)ethyl]-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?
The IUPAC name of 7,18-bis[1-(4-bromophenyl)ethyl]-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 177400747) is 7,18-bis[1-(4-bromophenyl)ethyl]-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.
What is the SMILES notation for 7,18-bis[1-(4-bromophenyl)ethyl]-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?
The canonical SMILES for 7,18-bis[1-(4-bromophenyl)ethyl]-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 is CC(c1ccc(Br)cc1)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(C(C)c1ccc(Br)cc1)C5=O.
What is the InChIKey of 7,18-bis[1-(4-bromophenyl)ethyl]-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?
The InChIKey is DJIAKBKKXFTXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24Br2N2O4/c1-19(21-3-7-23(41)8-4-21)43-37(45)29-15-11-25-27-13-17-31-36-32(40(48)44(39(31)47)20(2)22-5-9-24(42)10-6-22)18-14-28(34(27)36)26-12-16-30(38(43)46)35(29)33(25)26/h3-20H,1-2H3.
What are the key properties of 7,18-bis[1-(4-bromophenyl)ethyl]-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?
7,18-bis[1-(4-bromophenyl)ethyl]-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 has a molecular weight of 756.45 g/mol, XLogP of 9.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis[1-(4-bromophenyl)ethyl]-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 is sourced from PubChem (CID 177400747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).