6-(3,5-dibromo-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide

C24H21Br2N3O — CID 10119114

IUPAC6-(3,5-dibromo-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1cc(Br)c(O)c(Br)c1)N2
InChIInChI=1S/C24H21Br2N3O/c25-18-10-14(11-19(26)23(18)30)22-16-7-5-12-3-1-2-4-15(12)21(16)17-9-13(24(27)28)6-8-20(17)29-22/h1-4,6,8-11,16,21-22,29-30H,5,7H2,(H3,27,28)
InChIKeyNZMMRVASOACYRR-UHFFFAOYSA-N
MW527.26 g/mol
LogP6.06
Rot. Bonds2

About 6-(3,5-dibromo-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide

6-(3,5-dibromo-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (PubChem CID 10119114) has the molecular formula C24H21Br2N3O and a molecular weight of 527.26 g/mol. Its IUPAC name is 6-(3,5-dibromo-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.

Molecular Properties

Compound Name6-(3,5-dibromo-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
PubChem CID10119114
Molecular FormulaC24H21Br2N3O
Molecular Weight527.26 g/mol
Exact Mass525.01
IUPAC Name6-(3,5-dibromo-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1cc(Br)c(O)c(Br)c1)N2
InChIInChI=1S/C24H21Br2N3O/c25-18-10-14(11-19(26)23(18)30)22-16-7-5-12-3-1-2-4-15(12)21(16)17-9-13(24(27)28)6-8-20(17)29-22/h1-4,6,8-11,16,21-22,29-30H,5,7H2,(H3,27,28)
InChIKeyNZMMRVASOACYRR-UHFFFAOYSA-N
XLogP6.06
TPSA82.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.26
LogP ≤ 56.06
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dibromo-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The IUPAC name of 6-(3,5-dibromo-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (CID 10119114) is 6-(3,5-dibromo-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.
What is the SMILES notation for 6-(3,5-dibromo-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The canonical SMILES for 6-(3,5-dibromo-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1cc(Br)c(O)c(Br)c1)N2.
What is the InChIKey of 6-(3,5-dibromo-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The InChIKey is NZMMRVASOACYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Br2N3O/c25-18-10-14(11-19(26)23(18)30)22-16-7-5-12-3-1-2-4-15(12)21(16)17-9-13(24(27)28)6-8-20(17)29-22/h1-4,6,8-11,16,21-22,29-30H,5,7H2,(H3,27,28).
What are the key properties of 6-(3,5-dibromo-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
6-(3,5-dibromo-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide has a molecular weight of 527.26 g/mol, XLogP of 6.06, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dibromo-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is sourced from PubChem (CID 10119114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).