CID 169424980

C62H50I2N10 — CID 169424980

IUPAC—
SMILESC=c1cc(C)c2c3c1ccc1c(=C)cc(C)c(c13)C(N=[N+]=[N-])C2I.C=c1cc(C)c2cc(N=[N+]=[N-])c3c(C)cc(=C)c4ccc1c2c34.C=c1cc(C)c2ccc3c(C)cc(=C)c4ccc1c2c34.CC#N.[N-]=[N+]=NI
InChIInChI=1S/C20H16IN3.C20H15N3.C20H16.C2H3N.IN3/c1-9-7-11(3)15-17-13(9)5-6-14-10(2)8-12(4)16(18(14)17)20(19(15)21)23-24-22;1-10-7-12(3)16-9-17(22-23-21)18-13(4)8-11(2)15-6-5-14(10)19(16)20(15)18;1-11-9-12(2)16-7-8-18-14(4)10-13(3)17-6-5-15(11)19(16)20(17)18;1-2-3;1-3-4-2/h5-8,19-20H,1-2H2,3-4H3;5-9H,1-2H2,3-4H3;5-10H,1,3H2,2,4H3;1H3;
InChIKeyFAVAEQGCYUEZCM-UHFFFAOYSA-N
MW1188.96 g/mol
LogP16.43
Rot. Bonds2

About CID 169424980

CID 169424980 (PubChem CID 169424980) has the molecular formula C62H50I2N10 and a molecular weight of 1188.96 g/mol.

Molecular Properties

Compound NameCID 169424980
PubChem CID169424980
Molecular FormulaC62H50I2N10
Molecular Weight1188.96 g/mol
Exact Mass1188.23
IUPAC Name—
SMILESC=c1cc(C)c2c3c1ccc1c(=C)cc(C)c(c13)C(N=[N+]=[N-])C2I.C=c1cc(C)c2cc(N=[N+]=[N-])c3c(C)cc(=C)c4ccc1c2c34.C=c1cc(C)c2ccc3c(C)cc(=C)c4ccc1c2c34.CC#N.[N-]=[N+]=NI
InChIInChI=1S/C20H16IN3.C20H15N3.C20H16.C2H3N.IN3/c1-9-7-11(3)15-17-13(9)5-6-14-10(2)8-12(4)16(18(14)17)20(19(15)21)23-24-22;1-10-7-12(3)16-9-17(22-23-21)18-13(4)8-11(2)15-6-5-14(10)19(16)20(15)18;1-11-9-12(2)16-7-8-18-14(4)10-13(3)17-6-5-15(11)19(16)20(17)18;1-2-3;1-3-4-2/h5-8,19-20H,1-2H2,3-4H3;5-9H,1-2H2,3-4H3;5-10H,1,3H2,2,4H3;1H3;
InChIKeyFAVAEQGCYUEZCM-UHFFFAOYSA-N
XLogP16.43
TPSA170.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001188.96
LogP ≤ 516.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 169424980?
The IUPAC name of CID 169424980 (CID 169424980) is not available.
What is the SMILES notation for CID 169424980?
The canonical SMILES for CID 169424980 is C=c1cc(C)c2c3c1ccc1c(=C)cc(C)c(c13)C(N=[N+]=[N-])C2I.C=c1cc(C)c2cc(N=[N+]=[N-])c3c(C)cc(=C)c4ccc1c2c34.C=c1cc(C)c2ccc3c(C)cc(=C)c4ccc1c2c34.CC#N.[N-]=[N+]=NI.
What is the InChIKey of CID 169424980?
The InChIKey is FAVAEQGCYUEZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16IN3.C20H15N3.C20H16.C2H3N.IN3/c1-9-7-11(3)15-17-13(9)5-6-14-10(2)8-12(4)16(18(14)17)20(19(15)21)23-24-22;1-10-7-12(3)16-9-17(22-23-21)18-13(4)8-11(2)15-6-5-14(10)19(16)20(15)18;1-11-9-12(2)16-7-8-18-14(4)10-13(3)17-6-5-15(11)19(16)20(17)18;1-2-3;1-3-4-2/h5-8,19-20H,1-2H2,3-4H3;5-9H,1-2H2,3-4H3;5-10H,1,3H2,2,4H3;1H3;.
What are the key properties of CID 169424980?
CID 169424980 has a molecular weight of 1188.96 g/mol, XLogP of 16.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169424980 is sourced from PubChem (CID 169424980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).