7,18-bis(aminomethyl)-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-11,14,22,26-tetracarbonitrile

C30H12N8O4 — CID 130382527

IUPAC7,18-bis(aminomethyl)-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-11,14,22,26-tetracarbonitrile
SMILESN#Cc1cc2c3c(cc(C#N)c4c5c(C#N)cc6c7c(cc(C#N)c(c1c34)c75)C(=O)N(CN)C6=O)C(=O)N(CN)C2=O
InChIInChI=1S/C30H12N8O4/c31-5-11-1-15-23-16(28(40)37(9-35)27(15)39)2-13(7-33)21-22-14(8-34)4-18-24-17(29(41)38(10-36)30(18)42)3-12(6-32)20(26(22)24)19(11)25(21)23/h1-4H,9-10,35-36H2
InChIKeyBIAJHQHPIJUDNT-UHFFFAOYSA-N
MW548.48 g/mol
LogP2.25
Rot. Bonds2

About 7,18-bis(aminomethyl)-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-11,14,22,26-tetracarbonitrile

7,18-bis(aminomethyl)-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-11,14,22,26-tetracarbonitrile (PubChem CID 130382527) has the molecular formula C30H12N8O4 and a molecular weight of 548.48 g/mol. Its IUPAC name is 7,18-bis(aminomethyl)-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-11,14,22,26-tetracarbonitrile.

Molecular Properties

Compound Name7,18-bis(aminomethyl)-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-11,14,22,26-tetracarbonitrile
PubChem CID130382527
Molecular FormulaC30H12N8O4
Molecular Weight548.48 g/mol
Exact Mass548.10
IUPAC Name7,18-bis(aminomethyl)-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-11,14,22,26-tetracarbonitrile
SMILESN#Cc1cc2c3c(cc(C#N)c4c5c(C#N)cc6c7c(cc(C#N)c(c1c34)c75)C(=O)N(CN)C6=O)C(=O)N(CN)C2=O
InChIInChI=1S/C30H12N8O4/c31-5-11-1-15-23-16(28(40)37(9-35)27(15)39)2-13(7-33)21-22-14(8-34)4-18-24-17(29(41)38(10-36)30(18)42)3-12(6-32)20(26(22)24)19(11)25(21)23/h1-4H,9-10,35-36H2
InChIKeyBIAJHQHPIJUDNT-UHFFFAOYSA-N
XLogP2.25
TPSA221.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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(aminomethyl)-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-11,14,22,26-tetracarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-bis(aminomethyl)-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-11,14,22,26-tetracarbonitrile?
The IUPAC name of 7,18-bis(aminomethyl)-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-11,14,22,26-tetracarbonitrile (CID 130382527) is 7,18-bis(aminomethyl)-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-11,14,22,26-tetracarbonitrile.
What is the SMILES notation for 7,18-bis(aminomethyl)-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-11,14,22,26-tetracarbonitrile?
The canonical SMILES for 7,18-bis(aminomethyl)-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-11,14,22,26-tetracarbonitrile is N#Cc1cc2c3c(cc(C#N)c4c5c(C#N)cc6c7c(cc(C#N)c(c1c34)c75)C(=O)N(CN)C6=O)C(=O)N(CN)C2=O.
What is the InChIKey of 7,18-bis(aminomethyl)-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-11,14,22,26-tetracarbonitrile?
The InChIKey is BIAJHQHPIJUDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H12N8O4/c31-5-11-1-15-23-16(28(40)37(9-35)27(15)39)2-13(7-33)21-22-14(8-34)4-18-24-17(29(41)38(10-36)30(18)42)3-12(6-32)20(26(22)24)19(11)25(21)23/h1-4H,9-10,35-36H2.
What are the key properties of 7,18-bis(aminomethyl)-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-11,14,22,26-tetracarbonitrile?
7,18-bis(aminomethyl)-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-11,14,22,26-tetracarbonitrile has a molecular weight of 548.48 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis(aminomethyl)-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-11,14,22,26-tetracarbonitrile is sourced from PubChem (CID 130382527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).