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

C28H18Br2N4O4 — CID 147467663

IUPAC11,22-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
SMILESCNCN1C(=O)c2ccc3c4c(Br)cc5c6c(ccc(c7c(Br)cc(c2c37)C1=O)c64)C(=O)N(CNC)C5=O
InChIInChI=1S/C28H18Br2N4O4/c1-31-9-33-25(35)13-5-3-11-22-18(30)8-16-20-14(26(36)34(10-32-2)28(16)38)6-4-12(24(20)22)21-17(29)7-15(27(33)37)19(13)23(11)21/h3-8,31-32H,9-10H2,1-2H3
InChIKeyFBDHLTVPQVZPJT-UHFFFAOYSA-N
MW634.28 g/mol
LogP4.81
Rot. Bonds4

About 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

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 (PubChem CID 147467663) has the molecular formula C28H18Br2N4O4 and a molecular weight of 634.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11,22-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
PubChem CID147467663
Molecular FormulaC28H18Br2N4O4
Molecular Weight634.28 g/mol
Exact Mass631.97
IUPAC Name11,22-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
SMILESCNCN1C(=O)c2ccc3c4c(Br)cc5c6c(ccc(c7c(Br)cc(c2c37)C1=O)c64)C(=O)N(CNC)C5=O
InChIInChI=1S/C28H18Br2N4O4/c1-31-9-33-25(35)13-5-3-11-22-18(30)8-16-20-14(26(36)34(10-32-2)28(16)38)6-4-12(24(20)22)21-17(29)7-15(27(33)37)19(13)23(11)21/h3-8,31-32H,9-10H2,1-2H3
InChIKeyFBDHLTVPQVZPJT-UHFFFAOYSA-N
XLogP4.81
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.28
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 11,22-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCN1C(=O)c2ccc3c4c(Br)cc5c6c(ccc(c7c(Br)cc(c2c37)C1=O)c64)C(=O)N(CNC)C5=O.
What is the InChIKey of 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?
The InChIKey is FBDHLTVPQVZPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Br2N4O4/c1-31-9-33-25(35)13-5-3-11-22-18(30)8-16-20-14(26(36)34(10-32-2)28(16)38)6-4-12(24(20)22)21-17(29)7-15(27(33)37)19(13)23(11)21/h3-8,31-32H,9-10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 634.28 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147467663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).