2-[3-(diaminomethylideneamino)-6-phenylphenanthridin-8-yl]guanidine

C21H19N7 — CID 11199499

IUPAC2-[3-(diaminomethylideneamino)-6-phenylphenanthridin-8-yl]guanidine
SMILESNC(N)=Nc1ccc2c(c1)nc(-c1ccccc1)c1cc(N=C(N)N)ccc12
InChIInChI=1S/C21H19N7/c22-20(23)26-13-6-8-15-16-9-7-14(27-21(24)25)11-18(16)28-19(17(15)10-13)12-4-2-1-3-5-12/h1-11H,(H4,22,23,26)(H4,24,25,27)
InChIKeyCOPWTGOGTAHJAV-UHFFFAOYSA-N
MW369.43 g/mol
LogP2.86
Rot. Bonds3

About 2-[3-(diaminomethylideneamino)-6-phenylphenanthridin-8-yl]guanidine

2-[3-(diaminomethylideneamino)-6-phenylphenanthridin-8-yl]guanidine (PubChem CID 11199499) has the molecular formula C21H19N7 and a molecular weight of 369.43 g/mol. Its IUPAC name is 2-[3-(diaminomethylideneamino)-6-phenylphenanthridin-8-yl]guanidine.

Molecular Properties

Compound Name2-[3-(diaminomethylideneamino)-6-phenylphenanthridin-8-yl]guanidine
PubChem CID11199499
Molecular FormulaC21H19N7
Molecular Weight369.43 g/mol
Exact Mass369.17
IUPAC Name2-[3-(diaminomethylideneamino)-6-phenylphenanthridin-8-yl]guanidine
SMILESNC(N)=Nc1ccc2c(c1)nc(-c1ccccc1)c1cc(N=C(N)N)ccc12
InChIInChI=1S/C21H19N7/c22-20(23)26-13-6-8-15-16-9-7-14(27-21(24)25)11-18(16)28-19(17(15)10-13)12-4-2-1-3-5-12/h1-11H,(H4,22,23,26)(H4,24,25,27)
InChIKeyCOPWTGOGTAHJAV-UHFFFAOYSA-N
XLogP2.86
TPSA141.69 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(diaminomethylideneamino)-6-phenylphenanthridin-8-yl]guanidine?
The IUPAC name of 2-[3-(diaminomethylideneamino)-6-phenylphenanthridin-8-yl]guanidine (CID 11199499) is 2-[3-(diaminomethylideneamino)-6-phenylphenanthridin-8-yl]guanidine.
What is the SMILES notation for 2-[3-(diaminomethylideneamino)-6-phenylphenanthridin-8-yl]guanidine?
The canonical SMILES for 2-[3-(diaminomethylideneamino)-6-phenylphenanthridin-8-yl]guanidine is NC(N)=Nc1ccc2c(c1)nc(-c1ccccc1)c1cc(N=C(N)N)ccc12.
What is the InChIKey of 2-[3-(diaminomethylideneamino)-6-phenylphenanthridin-8-yl]guanidine?
The InChIKey is COPWTGOGTAHJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7/c22-20(23)26-13-6-8-15-16-9-7-14(27-21(24)25)11-18(16)28-19(17(15)10-13)12-4-2-1-3-5-12/h1-11H,(H4,22,23,26)(H4,24,25,27).
What are the key properties of 2-[3-(diaminomethylideneamino)-6-phenylphenanthridin-8-yl]guanidine?
2-[3-(diaminomethylideneamino)-6-phenylphenanthridin-8-yl]guanidine has a molecular weight of 369.43 g/mol, XLogP of 2.86, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diaminomethylideneamino)-6-phenylphenanthridin-8-yl]guanidine is sourced from PubChem (CID 11199499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).