6,6'-dimethyl-15,15'-spirobi[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene];bis(5-methyl-1,10-phenanthroline)

C53H40N8+4 — CID 162286611

IUPAC6,6'-dimethyl-15,15'-spirobi[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene];bis(5-methyl-1,10-phenanthroline)
SMILESCc1cc2ccc[n+]3c2c2c1ccc[n+]2C31[n+]2cccc3cc(C)c4ccc[n+]1c4c32.Cc1cc2cccnc2c2ncccc12.Cc1cc2cccnc2c2ncccc12
InChIInChI=1S/C27H20N4.2C13H10N2/c1-17-15-19-7-3-11-28-23(19)25-21(17)9-5-13-30(25)27(28)29-12-4-8-20-16-18(2)22-10-6-14-31(27)26(22)24(20)29;2*1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13/h3-16H,1-2H3;2*2-8H,1H3/q+4;;
InChIKeyYQMLZWIPGMIONI-UHFFFAOYSA-N
MW788.96 g/mol
LogP9.09
Rot. Bonds

About 6,6'-dimethyl-15,15'-spirobi[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene];bis(5-methyl-1,10-phenanthroline)

6,6'-dimethyl-15,15'-spirobi[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene];bis(5-methyl-1,10-phenanthroline) (PubChem CID 162286611) has the molecular formula C53H40N8+4 and a molecular weight of 788.96 g/mol. Its IUPAC name is 6,6'-dimethyl-15,15'-spirobi[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene];bis(5-methyl-1,10-phenanthroline).

Molecular Properties

Compound Name6,6'-dimethyl-15,15'-spirobi[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene];bis(5-methyl-1,10-phenanthroline)
PubChem CID162286611
Molecular FormulaC53H40N8+4
Molecular Weight788.96 g/mol
Exact Mass788.34
IUPAC Name6,6'-dimethyl-15,15'-spirobi[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene];bis(5-methyl-1,10-phenanthroline)
SMILESCc1cc2ccc[n+]3c2c2c1ccc[n+]2C31[n+]2cccc3cc(C)c4ccc[n+]1c4c32.Cc1cc2cccnc2c2ncccc12.Cc1cc2cccnc2c2ncccc12
InChIInChI=1S/C27H20N4.2C13H10N2/c1-17-15-19-7-3-11-28-23(19)25-21(17)9-5-13-30(25)27(28)29-12-4-8-20-16-18(2)22-10-6-14-31(27)26(22)24(20)29;2*1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13/h3-16H,1-2H3;2*2-8H,1H3/q+4;;
InChIKeyYQMLZWIPGMIONI-UHFFFAOYSA-N
XLogP9.09
TPSA67.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.96
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6,6'-dimethyl-15,15'-spirobi[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene];bis(5-methyl-1,10-phenanthroline) with MolForge

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Related Compounds

5-methyl-1,10-phenanthrolin-2-amine
CID 121279009
5-[bis(1,10-phenanthrolin-5-yl)phosphoryl]-1,10-phenanthroline
CID 88535892
bis(2,3-dimethyl-1,10-phenanthroline);hydrate
CID 174743751
iron;tris(1,10-phenanthrolin-5-amine)
CID 67973166
5,7-dimethylquinolin-8-ol
CID 118341298
7-fluoro-5-methylquinolin-8-ol
CID 59613713
5-methyl-1H-pyrazolo[4,5-h]quinoline
CID 58517726
5-ethynyl-1,10-phenanthroline
CID 10703368
5-methyl-2H-triazolo[4,5-h]quinoline
CID 58517629
2,3-dimethylpyrazino[2,3-f][4,7]phenanthroline
CID 11425448
naphtho[2,3-f][1,10]phenanthroline
CID 15381524
4-methyl-2-phenyl-1,10-phenanthroline
CID 161241455

Frequently Asked Questions

What is the IUPAC name of 6,6'-dimethyl-15,15'-spirobi[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene];bis(5-methyl-1,10-phenanthroline)?
The IUPAC name of 6,6'-dimethyl-15,15'-spirobi[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene];bis(5-methyl-1,10-phenanthroline) (CID 162286611) is 6,6'-dimethyl-15,15'-spirobi[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene];bis(5-methyl-1,10-phenanthroline).
What is the SMILES notation for 6,6'-dimethyl-15,15'-spirobi[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene];bis(5-methyl-1,10-phenanthroline)?
The canonical SMILES for 6,6'-dimethyl-15,15'-spirobi[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene];bis(5-methyl-1,10-phenanthroline) is Cc1cc2ccc[n+]3c2c2c1ccc[n+]2C31[n+]2cccc3cc(C)c4ccc[n+]1c4c32.Cc1cc2cccnc2c2ncccc12.Cc1cc2cccnc2c2ncccc12.
What is the InChIKey of 6,6'-dimethyl-15,15'-spirobi[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene];bis(5-methyl-1,10-phenanthroline)?
The InChIKey is YQMLZWIPGMIONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4.2C13H10N2/c1-17-15-19-7-3-11-28-23(19)25-21(17)9-5-13-30(25)27(28)29-12-4-8-20-16-18(2)22-10-6-14-31(27)26(22)24(20)29;2*1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13/h3-16H,1-2H3;2*2-8H,1H3/q+4;;.
What are the key properties of 6,6'-dimethyl-15,15'-spirobi[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene];bis(5-methyl-1,10-phenanthroline)?
6,6'-dimethyl-15,15'-spirobi[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene];bis(5-methyl-1,10-phenanthroline) has a molecular weight of 788.96 g/mol, XLogP of 9.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6'-dimethyl-15,15'-spirobi[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene];bis(5-methyl-1,10-phenanthroline) is sourced from PubChem (CID 162286611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).