2-hexaphen-1-ylguanidine;nitrous acid

C27H20N4O2 — CID 173234673

IUPAC2-hexaphen-1-ylguanidine;nitrous acid
SMILESNC(N)=Nc1cccc2cc3ccc4cc5cc6ccccc6cc5cc4c3cc12.O=NO
InChIInChI=1S/C27H19N3.HNO2/c28-27(29)30-26-7-3-6-18-12-19-8-9-20-13-21-10-16-4-1-2-5-17(16)11-22(21)14-23(20)24(19)15-25(18)26;2-1-3/h1-15H,(H4,28,29,30);(H,2,3)
InChIKeyMPJZEPLRBZLGJR-UHFFFAOYSA-N
MW432.48 g/mol
LogP6.50
Rot. Bonds1

About 2-hexaphen-1-ylguanidine;nitrous acid

2-hexaphen-1-ylguanidine;nitrous acid (PubChem CID 173234673) has the molecular formula C27H20N4O2 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-hexaphen-1-ylguanidine;nitrous acid.

Molecular Properties

Compound Name2-hexaphen-1-ylguanidine;nitrous acid
PubChem CID173234673
Molecular FormulaC27H20N4O2
Molecular Weight432.48 g/mol
Exact Mass432.16
IUPAC Name2-hexaphen-1-ylguanidine;nitrous acid
SMILESNC(N)=Nc1cccc2cc3ccc4cc5cc6ccccc6cc5cc4c3cc12.O=NO
InChIInChI=1S/C27H19N3.HNO2/c28-27(29)30-26-7-3-6-18-12-19-8-9-20-13-21-10-16-4-1-2-5-17(16)11-22(21)14-23(20)24(19)15-25(18)26;2-1-3/h1-15H,(H4,28,29,30);(H,2,3)
InChIKeyMPJZEPLRBZLGJR-UHFFFAOYSA-N
XLogP6.50
TPSA114.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 56.50
H-Bond Donors ≤ 53
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaen-10-ol
CID 87638914
2-tetracen-1-ylacetamide
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octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
N-[bis(dimethylamino)-(7-octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaenylimino)-λ5-phosphanyl]-N-methylmethanamine
CID 154629282
pentaphene;perylene
CID 159419403
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911
hexaphen-1-ylboronic acid
CID 175577698
heptacen-1-ol
CID 150633624
tris(naphtho[1,2-b]phenanthrene);bis(pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene)
CID 160566024
(NE)-N-(anthracen-1-ylmethylidene)hydroxylamine
CID 12008629
3-(7-pentaphen-3-ylnaphthalen-2-yl)pentaphene
CID 59805099
CID 87088915
CID 87088915

Frequently Asked Questions

What is the IUPAC name of 2-hexaphen-1-ylguanidine;nitrous acid?
The IUPAC name of 2-hexaphen-1-ylguanidine;nitrous acid (CID 173234673) is 2-hexaphen-1-ylguanidine;nitrous acid.
What is the SMILES notation for 2-hexaphen-1-ylguanidine;nitrous acid?
The canonical SMILES for 2-hexaphen-1-ylguanidine;nitrous acid is NC(N)=Nc1cccc2cc3ccc4cc5cc6ccccc6cc5cc4c3cc12.O=NO.
What is the InChIKey of 2-hexaphen-1-ylguanidine;nitrous acid?
The InChIKey is MPJZEPLRBZLGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3.HNO2/c28-27(29)30-26-7-3-6-18-12-19-8-9-20-13-21-10-16-4-1-2-5-17(16)11-22(21)14-23(20)24(19)15-25(18)26;2-1-3/h1-15H,(H4,28,29,30);(H,2,3).
What are the key properties of 2-hexaphen-1-ylguanidine;nitrous acid?
2-hexaphen-1-ylguanidine;nitrous acid has a molecular weight of 432.48 g/mol, XLogP of 6.50, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexaphen-1-ylguanidine;nitrous acid is sourced from PubChem (CID 173234673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).