4,5-bis(bromomethyl)acridine;(5-ethylacridin-4-yl)methyl-di(propan-2-yl)phosphane

C37H39Br2N2P — CID 163675366

IUPAC4,5-bis(bromomethyl)acridine;(5-ethylacridin-4-yl)methyl-di(propan-2-yl)phosphane
SMILESBrCc1cccc2cc3cccc(CBr)c3nc12.CCc1cccc2cc3cccc(CP(C(C)C)C(C)C)c3nc12
InChIInChI=1S/C22H28NP.C15H11Br2N/c1-6-17-9-7-10-18-13-19-11-8-12-20(22(19)23-21(17)18)14-24(15(2)3)16(4)5;16-8-12-5-1-3-10-7-11-4-2-6-13(9-17)15(11)18-14(10)12/h7-13,15-16H,6,14H2,1-5H3;1-7H,8-9H2
InChIKeyJGFGXYFIJWECLM-UHFFFAOYSA-N
MW702.52 g/mol
LogP11.93
Rot. Bonds7

About 4,5-bis(bromomethyl)acridine;(5-ethylacridin-4-yl)methyl-di(propan-2-yl)phosphane

4,5-bis(bromomethyl)acridine;(5-ethylacridin-4-yl)methyl-di(propan-2-yl)phosphane (PubChem CID 163675366) has the molecular formula C37H39Br2N2P and a molecular weight of 702.52 g/mol. Its IUPAC name is 4,5-bis(bromomethyl)acridine;(5-ethylacridin-4-yl)methyl-di(propan-2-yl)phosphane.

Molecular Properties

Compound Name4,5-bis(bromomethyl)acridine;(5-ethylacridin-4-yl)methyl-di(propan-2-yl)phosphane
PubChem CID163675366
Molecular FormulaC37H39Br2N2P
Molecular Weight702.52 g/mol
Exact Mass700.12
IUPAC Name4,5-bis(bromomethyl)acridine;(5-ethylacridin-4-yl)methyl-di(propan-2-yl)phosphane
SMILESBrCc1cccc2cc3cccc(CBr)c3nc12.CCc1cccc2cc3cccc(CP(C(C)C)C(C)C)c3nc12
InChIInChI=1S/C22H28NP.C15H11Br2N/c1-6-17-9-7-10-18-13-19-11-8-12-20(22(19)23-21(17)18)14-24(15(2)3)16(4)5;16-8-12-5-1-3-10-7-11-4-2-6-13(9-17)15(11)18-14(10)12/h7-13,15-16H,6,14H2,1-5H3;1-7H,8-9H2
InChIKeyJGFGXYFIJWECLM-UHFFFAOYSA-N
XLogP11.93
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.52
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(bromomethyl)acridine;(5-ethylacridin-4-yl)methyl-di(propan-2-yl)phosphane?
The IUPAC name of 4,5-bis(bromomethyl)acridine;(5-ethylacridin-4-yl)methyl-di(propan-2-yl)phosphane (CID 163675366) is 4,5-bis(bromomethyl)acridine;(5-ethylacridin-4-yl)methyl-di(propan-2-yl)phosphane.
What is the SMILES notation for 4,5-bis(bromomethyl)acridine;(5-ethylacridin-4-yl)methyl-di(propan-2-yl)phosphane?
The canonical SMILES for 4,5-bis(bromomethyl)acridine;(5-ethylacridin-4-yl)methyl-di(propan-2-yl)phosphane is BrCc1cccc2cc3cccc(CBr)c3nc12.CCc1cccc2cc3cccc(CP(C(C)C)C(C)C)c3nc12.
What is the InChIKey of 4,5-bis(bromomethyl)acridine;(5-ethylacridin-4-yl)methyl-di(propan-2-yl)phosphane?
The InChIKey is JGFGXYFIJWECLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28NP.C15H11Br2N/c1-6-17-9-7-10-18-13-19-11-8-12-20(22(19)23-21(17)18)14-24(15(2)3)16(4)5;16-8-12-5-1-3-10-7-11-4-2-6-13(9-17)15(11)18-14(10)12/h7-13,15-16H,6,14H2,1-5H3;1-7H,8-9H2.
What are the key properties of 4,5-bis(bromomethyl)acridine;(5-ethylacridin-4-yl)methyl-di(propan-2-yl)phosphane?
4,5-bis(bromomethyl)acridine;(5-ethylacridin-4-yl)methyl-di(propan-2-yl)phosphane has a molecular weight of 702.52 g/mol, XLogP of 11.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(bromomethyl)acridine;(5-ethylacridin-4-yl)methyl-di(propan-2-yl)phosphane is sourced from PubChem (CID 163675366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).